data_archive.zip
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assessment_of_approximate_methods_for_anharmonic_free_energies
README.txt
277 Bytes
analysis
.ipynb_checkpoints
mk_analysis-checkpoint.ipynb
28.1 kB
c_diamond
free_energy_vs_N.json
56 Bytes
c_lonsdaleite
free_energy_vs_N.json
60 Bytes
h2o_Ic
free_energy_vs_N.json
53 Bytes
h2o_Ih
free_energy_vs_N.json
53 Bytes
h2o_Iii
free_energy_vs_N.json
55 Bytes
h2o_Iix
free_energy_vs_N.json
55 Bytes
h2o_Iviii
free_energy_vs_N.json
57 Bytes
h2o_Ixv
free_energy_vs_N.json
55 Bytes
ices
526 Bytes
figures
.ipynb_checkpoints
mk_fig-checkpoint.ipynb
403.5 kB
mk_fig_main-checkpoint.ipynb
378.5 kB
mk_fig_si-checkpoint.ipynb
348.4 kB
c8h9no2_bulk_form_1
system_diagnostics.json
69 Bytes
c8h9no2_bulk_form_2
system_diagnostics.json
69 Bytes
c8h9no2_molecule
system_diagnostics.json
66 Bytes
c_diamond
free_energy_vs_N.json
56 Bytes
c_lonsdaleite
free_energy_vs_N.json
60 Bytes
cc
imf.data
44 Bytes
qti.data
44 Bytes
scp.data
44 Bytes
scp_pseudo.data
51 Bytes
tdos.data
45 Bytes
vscf.data
45 Bytes
figure_computational_cost.pdf
24.3 kB
figure_computational_cost_scp.pdf
13.9 kB
figure_convergence_free_energy_water.pdf
25.9 kB
figure_cost_scp.pdf
13.9 kB
figure_diamond.pdf
25.0 kB
figure_free_energy_c8h9no2.pdf
22.1 kB
figure_free_energy_c8h9no2_unconverged.pdf
22.1 kB
figure_free_energy_qfr.pdf
19.8 kB
figure_free_energy_qfr.pdf.2019_04_04_18_29_05.0.svg
223.6 kB
figure_free_energy_water.pdf
23.8 kB
figure_ices.pdf
16.9 kB
figure_librations.pdf
18.9 kB
figure_pppm.pdf
13.1 kB
figure_qfr.pdf
136.0 kB
figure_qfr.svg
355.5 kB
figure_water.pdf
20.8 kB
h2o_Ic
free_energy_vs_N.json
53 Bytes
h2o_Ih
free_energy_vs_N.json
53 Bytes
h2o_Iii
free_energy_vs_N.json
55 Bytes
h2o_Iix
free_energy_vs_N.json
55 Bytes
h2o_Iviii
free_energy_vs_N.json
57 Bytes
h2o_Ixv
free_energy_vs_N.json
55 Bytes
lattices
Ic
21.3 kB
Ic.tga
1.7 MB
Ih
27.8 kB
Ih.tga
1.7 MB
all.vmd
43.5 kB
c8h9no2_bulk_form_1
113.3 kB
c8h9no2_bulk_form_1.tga
1.7 MB
c8h9no2_bulk_form_1.xyz
7.8 kB
c8h9no2_bulk_form_2
93.8 kB
c8h9no2_bulk_form_2.tga
1.7 MB
c8h9no2_bulk_form_2.xyz
4.3 kB
c_diamond
14.2 kB
c_diamond.tga
1.7 MB
c_diamond.xyz
934 Bytes
c_lonsdaleite
13.7 kB
c_lonsdaleite.tga
1.7 MB
c_lonsdaleite.xyz
934 Bytes
cell.vmd
483 Bytes
h2o_Ic.xyz
2.5 kB
h2o_Ih.xyz
2.5 kB
librations
harm.data
54 Bytes
imf.data
53 Bytes
scp.data
53 Bytes
mk_fig_main.ipynb
378.5 kB
mk_fig_si.ipynb
408.8 kB
pppm
rough.qvf
73 Bytes
smooth.qvf
74 Bytes
presentations
.ipynb_checkpoints
mk_fig-checkpoint.ipynb
755.4 kB
figure_Ic.pdf
17.6 kB
figure_Ih.pdf
17.6 kB
figure_c8h9no2.pdf
20.5 kB
figure_c8h9no2_I.pdf
17.7 kB
figure_c8h9no2_II.pdf
17.7 kB
figure_diamond.pdf
17.9 kB
figure_lonsdaleite.pdf
17.8 kB
mk_fig.ipynb
755.4 kB
rho_ed_100K.png
18.3 kB
rho_ed_200K.png
20.2 kB
rho_ed_25K.png
16.4 kB
rho_ed_50K.png
17.0 kB
schemes
scheme.pdf
23.4 kB
scheme.svg
60.6 kB
scheme_1.pdf
25.4 kB
scheme_1.svg
63.2 kB
scheme_2.pdf
11.3 kB
scheme_2.svg
34.6 kB
scheme_ha.pdf
4.4 kB
scheme_qti.pdf
3.2 kB
scheme_scp.pdf
4.1 kB
scheme_sl.pdf
2.6 kB
tdos
dcl_facf.data
250.1 kB
lan_facf.data
1.0 MB
svr_facf.data
1.0 MB
scripts
analyze_diagnostics.bash
572 Bytes
get_data_for_plotting.py
355 Bytes
get_lammps_data.py
1.3 kB
getacf.py
8.6 kB
unwrap.xyz
2.8 kB
systems
h2o_Ih
analysis
.ipynb_checkpoints
get_free_energy-checkpoint.ipynb
98.8 kB
get_free_energy.ipynb
98.8 kB
convergence_tests
imf
default
data.lmp
751 Bytes
dynmat.data
29.7 kB
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
1.0 kB
nevib
data.lmp
751 Bytes
dynmat.data
29.7 kB
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
1.0 kB
nint
data.lmp
751 Bytes
dynmat.data
29.7 kB
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
1.0 kB
scp
N.004
ref_nmik
data.lmp
751 Bytes
dynmat.data
29.7 kB
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
1.2 kB
ref_rnmik
data.lmp
751 Bytes
dynmat.data
29.7 kB
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
1.2 kB
production
N.004
cti
0.0
data.lmp
751 Bytes
input.xml
1.5 kB
0.1
input.xml
1.5 kB
geop
data.lmp
580 Bytes
in.lmp
4.6 kB
init.xyz
446 Bytes
input.xml
841 Bytes
harm
data.lmp
751 Bytes
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
770 Bytes
imf
data.lmp
751 Bytes
dynmat.data
29.7 kB
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
973 Bytes
qti
data.lmp
751 Bytes
in.lmp
4.6 kB
init.xyz
725 Bytes
m.data
520 Bytes
scp
EXIT
0 Bytes
data.lmp
751 Bytes
dynmat.data
29.7 kB
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
848 Bytes
submit_cti.sh
744 Bytes
submit_qti.sh
643 Bytes
system_diagnostics.json
1.2 kB
tdep
data.lmp
751 Bytes
deconv_010.data
500.1 kB
deconv_020.data
500.1 kB
deconv_030.data
500.1 kB
deconv_040.data
500.1 kB
deconv_050.data
500.1 kB
deconv_060.data
500.1 kB
deconv_070.data
500.1 kB
deconv_080.data
500.1 kB
deconv_090.data
500.1 kB
in.lmp
4.6 kB
init.chk
11.9 kB
init.xyz
725 Bytes
input.xml
1.3 kB
output_acf.data
377.5 kB
output_facf.data
375.0 kB
tdos
data.lmp
751 Bytes
in.lmp
4.6 kB
init.chk
11.9 kB
init.xyz
725 Bytes
input.xml
1.2 kB
output_1000_acf.data
75.6 kB
output_1000_facf.data
450.0 kB
output_16000_acf.data
1.2 MB
output_16000_facf.data
1.6 MB
output_2000_acf.data
151.1 kB
output_2000_facf.data
525.0 kB
output_32000_acf.data
2.4 MB
output_32000_facf.data
2.8 MB
output_4000_acf.data
302.1 kB
output_4000_facf.data
675.0 kB
output_8000_acf.data
604.1 kB
output_8000_facf.data
975.0 kB
test
data.lmp
751 Bytes
dynmat.data
29.7 kB
in.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
1.1 kB
tee
0 Bytes
vscf
data.lmp
751 Bytes
dynmat.data
29.7 kB
i-pi.md
517 Bytes
i-pi.pos_0.xyz
0 Bytes
in.lmp
4.6 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_10.lmp
4.6 kB
in_11.lmp
4.6 kB
in_2.lmp
4.6 kB
in_3.lmp
4.6 kB
in_4.lmp
4.6 kB
in_5.lmp
4.6 kB
in_6.lmp
4.6 kB
in_7.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
init.xyz
725 Bytes
input.xml
1.1 kB
input_0.xml
1.1 kB
input_1.xml
1.1 kB
input_10.xml
1.1 kB
input_11.xml
1.1 kB
input_2.xml
1.1 kB
input_3.xml
1.1 kB
input_4.xml
1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
input_8.xml
1.1 kB
input_9.xml
1.1 kB
inputs
get_inputs.py
1.0 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_10.lmp
4.6 kB
in_11.lmp
4.6 kB
in_2.lmp
4.6 kB
in_3.lmp
4.6 kB
in_4.lmp
4.6 kB
in_5.lmp
4.6 kB
in_6.lmp
4.6 kB
in_7.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
input_0.xml
1.1 kB
input_1.xml
1.1 kB
input_10.xml
1.1 kB
input_11.xml
1.1 kB
input_2.xml
1.1 kB
input_3.xml
1.1 kB
input_4.xml
1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
input_8.xml
1.1 kB
input_9.xml
1.1 kB
template.lmp
4.6 kB
template.xml
1.1 kB
N.008
imf
data.lmp
1.9 kB
dynmat.data
118.8 kB
in.lmp
4.6 kB
init.xyz
1.3 kB
input.xml
973 Bytes
qti
init.xyz
1.3 kB
m.data
520 Bytes
scp
data.lmp
1.9 kB
dynmat.data
118.8 kB
in.lmp
4.6 kB
init.xyz
1.3 kB
input.xml
848 Bytes
system_diagnostics.json
1.2 kB
tdep
data.lmp
1.9 kB
deconv_010.data
62.6 kB
deconv_020.data
62.6 kB
deconv_030.data
62.6 kB
deconv_040.data
62.6 kB
deconv_050.data
62.6 kB
deconv_060.data
62.6 kB
deconv_070.data
62.6 kB
deconv_080.data
62.6 kB
deconv_090.data
62.6 kB
in.lmp
4.6 kB
init.chk
11.9 kB
init.xyz
1.3 kB
input.xml
1.3 kB
output_acf.data
377.5 kB
output_facf.data
375.0 kB
tdos
data.lmp
1.9 kB
in.lmp
4.6 kB
init.chk
11.9 kB
init.xyz
1.3 kB
input.xml
1.2 kB
vscf
data.lmp
1.9 kB
dynmat.data
118.8 kB
i-pi.md
517 Bytes
i-pi.pos_0.xyz
0 Bytes
in.lmp
4.6 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_10.lmp
4.6 kB
in_11.lmp
4.6 kB
in_12.lmp
4.6 kB
in_13.lmp
4.6 kB
in_14.lmp
4.6 kB
in_15.lmp
4.6 kB
in_16.lmp
4.6 kB
in_17.lmp
4.6 kB
in_18.lmp
4.6 kB
in_19.lmp
4.6 kB
in_2.lmp
4.6 kB
in_20.lmp
4.6 kB
in_21.lmp
4.6 kB
in_22.lmp
4.6 kB
in_23.lmp
4.6 kB
in_3.lmp
4.6 kB
in_4.lmp
4.6 kB
in_5.lmp
4.6 kB
in_6.lmp
4.6 kB
in_7.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
init.xyz
1.3 kB
input.xml
1.2 kB
input_0.xml
1.1 kB
input_1.xml
1.1 kB
input_10.xml
1.1 kB
input_11.xml
1.1 kB
input_12.xml
1.1 kB
input_13.xml
1.1 kB
input_14.xml
1.1 kB
input_15.xml
1.1 kB
input_16.xml
1.1 kB
input_17.xml
1.1 kB
input_18.xml
1.1 kB
input_19.xml
1.1 kB
input_2.xml
1.1 kB
input_20.xml
1.1 kB
input_21.xml
1.1 kB
input_22.xml
1.1 kB
input_23.xml
1.1 kB
input_3.xml
1.1 kB
input_4.xml
1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
input_8.xml
1.1 kB
input_9.xml
1.1 kB
inputs
get_inputs.py
1.0 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_10.lmp
4.6 kB
in_11.lmp
4.6 kB
in_12.lmp
4.6 kB
in_13.lmp
4.6 kB
in_14.lmp
4.6 kB
in_15.lmp
4.6 kB
in_16.lmp
4.6 kB
in_17.lmp
4.6 kB
in_18.lmp
4.6 kB
in_19.lmp
4.6 kB
in_2.lmp
4.6 kB
in_20.lmp
4.6 kB
in_21.lmp
4.6 kB
in_22.lmp
4.6 kB
in_23.lmp
4.6 kB
in_3.lmp
4.6 kB
in_4.lmp
4.6 kB
in_5.lmp
4.6 kB
in_6.lmp
4.6 kB
in_7.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
input_0.xml
1.1 kB
input_1.xml
1.1 kB
input_10.xml
1.1 kB
input_11.xml
1.1 kB
input_12.xml
1.1 kB
input_13.xml
1.1 kB
input_14.xml
1.1 kB
input_15.xml
1.1 kB
input_16.xml
1.1 kB
input_17.xml
1.1 kB
input_18.xml
1.1 kB
input_19.xml
1.1 kB
input_2.xml
1.1 kB
input_20.xml
1.1 kB
input_21.xml
1.1 kB
input_22.xml
1.1 kB
input_23.xml
1.1 kB
input_3.xml
1.1 kB
input_4.xml
1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
input_8.xml
1.1 kB
input_9.xml
1.1 kB
template.lmp
4.6 kB
template.xml
1.1 kB
submit_vscf.bash
332 Bytes
N.016
vscf
data.lmp
2.1 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_14.lmp
4.6 kB
in_15.lmp
4.6 kB
in_16.lmp
4.6 kB
in_17.lmp
4.6 kB
in_18.lmp
4.6 kB
in_19.lmp
4.6 kB
in_20.lmp
4.6 kB
in_21.lmp
4.6 kB
in_22.lmp
4.6 kB
in_23.lmp
4.6 kB
in_3.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
init.xyz
2.5 kB
input_0.xml
1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
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1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
phonon_3.pdb
3.9 kB
N.032
imf
data.lmp
4.1 kB
dynmat.data
1.9 MB
in.lmp
4.6 kB
init.xyz
4.8 kB
input.xml
973 Bytes
qti
init.xyz
4.8 kB
m.data
520 Bytes
scp
data.lmp
4.1 kB
dynmat.data
1.9 MB
in.lmp
4.6 kB
init.xyz
4.8 kB
input.xml
1.2 kB
system_diagnostics.json
1.2 kB
tdep
data.lmp
4.1 kB
deconv_010.data
500.1 kB
deconv_020.data
500.1 kB
deconv_030.data
500.1 kB
deconv_040.data
500.1 kB
deconv_050.data
500.1 kB
deconv_060.data
500.1 kB
deconv_070.data
500.1 kB
deconv_080.data
500.1 kB
deconv_090.data
500.1 kB
in.lmp
4.6 kB
init.chk
11.9 kB
init.xyz
4.8 kB
input.xml
1.3 kB
output_acf.data
252.5 kB
output_facf.data
500.0 kB
tdos
data.lmp
4.1 kB
in.lmp
4.6 kB
init.chk
11.9 kB
init.xyz
4.8 kB
input.xml
1.2 kB
vscf
EXIT
0 Bytes
data.lmp
4.1 kB
dynmat.data
1.9 MB
i-pi.md
517 Bytes
i-pi.pos_0.xyz
0 Bytes
in.lmp
4.6 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_10.lmp
4.6 kB
in_11.lmp
4.6 kB
in_12.lmp
4.6 kB
in_13.lmp
4.6 kB
in_14.lmp
4.6 kB
in_15.lmp
4.6 kB
in_16.lmp
4.6 kB
in_17.lmp
4.6 kB
in_18.lmp
4.6 kB
in_19.lmp
4.6 kB
in_2.lmp
4.6 kB
in_20.lmp
4.6 kB
in_21.lmp
4.6 kB
in_22.lmp
4.6 kB
in_23.lmp
4.6 kB
in_24.lmp
4.6 kB
in_25.lmp
4.6 kB
in_26.lmp
4.6 kB
in_27.lmp
4.6 kB
in_3.lmp
4.6 kB
in_4.lmp
4.6 kB
in_5.lmp
4.6 kB
in_6.lmp
4.6 kB
in_7.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
init.xyz
4.8 kB
input.xml
973 Bytes
input_0.xml
1.1 kB
input_1.xml
1.1 kB
input_10.xml
1.1 kB
input_11.xml
1.1 kB
input_12.xml
1.1 kB
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1.1 kB
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1.1 kB
input_15.xml
1.1 kB
input_16.xml
1.1 kB
input_17.xml
1.1 kB
input_18.xml
1.1 kB
input_19.xml
1.1 kB
input_2.xml
1.1 kB
input_20.xml
1.1 kB
input_21.xml
1.1 kB
input_22.xml
1.1 kB
input_23.xml
1.1 kB
input_24.xml
1.1 kB
input_25.xml
1.1 kB
input_26.xml
1.1 kB
input_27.xml
1.1 kB
input_3.xml
1.1 kB
input_4.xml
1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
input_8.xml
1.1 kB
input_9.xml
1.1 kB
inputs
get_inputs.py
1.0 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_10.lmp
4.6 kB
in_11.lmp
4.6 kB
in_12.lmp
4.6 kB
in_13.lmp
4.6 kB
in_14.lmp
4.6 kB
in_15.lmp
4.6 kB
in_16.lmp
4.6 kB
in_17.lmp
4.6 kB
in_18.lmp
4.6 kB
in_19.lmp
4.6 kB
in_2.lmp
4.6 kB
in_20.lmp
4.6 kB
in_21.lmp
4.6 kB
in_22.lmp
4.6 kB
in_23.lmp
4.6 kB
in_3.lmp
4.6 kB
in_4.lmp
4.6 kB
in_5.lmp
4.6 kB
in_6.lmp
4.6 kB
in_7.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
input_0.xml
1.1 kB
input_1.xml
1.1 kB
input_10.xml
1.1 kB
input_11.xml
1.1 kB
input_12.xml
1.1 kB
input_13.xml
1.1 kB
input_14.xml
1.1 kB
input_15.xml
1.1 kB
input_16.xml
1.1 kB
input_17.xml
1.1 kB
input_18.xml
1.1 kB
input_19.xml
1.1 kB
input_2.xml
1.1 kB
input_20.xml
1.1 kB
input_21.xml
1.1 kB
input_22.xml
1.1 kB
input_23.xml
1.1 kB
input_3.xml
1.1 kB
input_4.xml
1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
input_8.xml
1.1 kB
input_9.xml
1.1 kB
template.lmp
4.6 kB
template.xml
1.1 kB
phonon.pdb
7.8 kB
phonon_3.pdb
7.8 kB
free_energy_vs_N.json
4.7 kB
get_lammps_data.py
1.3 kB
tutorial
b3lyp_water_qti_ref_300K
data.lmp
11.2 kB
dk_by_dkharm_vs_yref.data
1.4 kB
dkref.data
725 Bytes
in.lmp
4.5 kB
init.xyz
9.4 kB
input.xml
4.9 kB
kin.data
784 Bytes
m.data
1.4 kB
mass.string
962 Bytes
mk_manual_masses.bash
133 Bytes
submit_qti.sh
643 Bytes
test
data.lmp
11.2 kB
in.lmp
4.6 kB
init.chk
1.5 MB
init.xyz
9.4 kB
input.xml
4.9 kB
m.data
1.4 kB
mass.string
962 Bytes
mk_manual_masses.bash
133 Bytes
submit_qti.sh
643 Bytes
y.data
725 Bytes
dkharm.data
132 Bytes
get_qti.py
2.1 kB
get_quad_qti.py
6.4 kB
kin.data
280 Bytes
qspc_water_qti_ref_300K
data.lmp
16.2 kB
dkref.data
725 Bytes
in.lmp
471 Bytes
init.xyz
9.4 kB
input.xml
4.9 kB
m.data
1.4 kB
submit_qti.sh
646 Bytes
y.data
725 Bytes
qti
in.lmp
4.6 kB
qti_ref
init.xyz
725 Bytes
m.data
1.4 kB
qti_ref_273K
dk_by_dkharm_vs_yref.data
1.4 kB
dkharm.data
348 Bytes
dkref.data
725 Bytes
init.xyz
725 Bytes
kin.data
392 Bytes
m.data
1.4 kB
y.data
348 Bytes
yg
709 Bytes
qtip4pf_water_qti_ref_300K
dkref.data
725 Bytes
init.xyz
9.4 kB
input.xml
4.9 kB
m.data
1.4 kB
y.data
725 Bytes
y.data
132 Bytes
h2o_Iii
analysis
.ipynb_checkpoints
get_free_energy-checkpoint.ipynb
98.9 kB
Ih_vs_Ixv.py
707 Bytes
get_free_energy.ipynb
98.9 kB
mk_lmp
data.lmp
1.6 kB
init.xyz
2.1 kB
init_scaled.xyz
2.1 kB
production
N.012
cti
0.0
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.1
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.2
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.3
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.4
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.5
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.6
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.7
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.8
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
0.9
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
1.0
data.lmp
1.6 kB
in.lmp
4.6 kB
input.xml
1.5 kB
hessian.data
260.2 kB
init.xyz
1.9 kB
ref.data
2.7 kB
geop
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
2.1 kB
input.xml
841 Bytes
harm
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
690 Bytes
imf
data.lmp
1.6 kB
dynmat.data
267.2 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
952 Bytes
qti
0.10
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.6 kB
submit_qti.bash
331 Bytes
0.20
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.7 kB
submit_qti.bash
331 Bytes
0.30
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.6 kB
submit_qti.bash
331 Bytes
0.40
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.7 kB
submit_qti.bash
331 Bytes
0.50
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.6 kB
submit_qti.bash
331 Bytes
0.60
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.6 kB
submit_qti.bash
331 Bytes
0.70
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.7 kB
submit_qti.bash
331 Bytes
0.80
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.7 kB
submit_qti.bash
331 Bytes
0.90
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.7 kB
submit_qti.bash
331 Bytes
1.00
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.6 kB
submit_qti.bash
331 Bytes
G.DATA
50 Bytes
M.DATA
5.2 kB
data.lmp
1.6 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.1 kB
submit_qti.bash
330 Bytes
scp
data.lmp
1.6 kB
dynmat.data
267.2 kB
in.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
905 Bytes
system_diagnostics.json
1.2 kB
vscf
data.lmp
1.6 kB
dynmat.data
267.2 kB
in.lmp
4.6 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_10.lmp
4.6 kB
in_11.lmp
4.6 kB
in_12.lmp
4.6 kB
in_13.lmp
4.6 kB
in_14.lmp
4.6 kB
in_15.lmp
4.6 kB
in_16.lmp
4.6 kB
in_17.lmp
4.6 kB
in_18.lmp
4.6 kB
in_19.lmp
4.6 kB
in_2.lmp
4.6 kB
in_20.lmp
4.6 kB
in_21.lmp
4.6 kB
in_22.lmp
4.6 kB
in_23.lmp
4.6 kB
in_24.lmp
4.6 kB
in_25.lmp
4.6 kB
in_26.lmp
4.6 kB
in_27.lmp
4.6 kB
in_3.lmp
4.6 kB
in_4.lmp
4.6 kB
in_5.lmp
4.6 kB
in_6.lmp
4.6 kB
in_7.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
init.xyz
1.9 kB
input.xml
1.2 kB
input_0.xml
1.1 kB
input_1.xml
1.1 kB
input_10.xml
1.1 kB
input_11.xml
1.1 kB
input_12.xml
1.1 kB
input_13.xml
1.1 kB
input_14.xml
1.1 kB
input_15.xml
1.1 kB
input_16.xml
1.1 kB
input_17.xml
1.1 kB
input_18.xml
1.1 kB
input_19.xml
1.1 kB
input_2.xml
1.1 kB
input_20.xml
1.1 kB
input_21.xml
1.1 kB
input_22.xml
1.1 kB
input_23.xml
1.1 kB
input_24.xml
1.1 kB
input_25.xml
1.1 kB
input_26.xml
1.1 kB
input_27.xml
1.1 kB
input_3.xml
1.1 kB
input_4.xml
1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
input_8.xml
1.1 kB
input_9.xml
1.1 kB
inputs
get_inputs.py
1.0 kB
in_0.lmp
4.6 kB
in_1.lmp
4.6 kB
in_10.lmp
4.6 kB
in_11.lmp
4.6 kB
in_12.lmp
4.6 kB
in_13.lmp
4.6 kB
in_14.lmp
4.6 kB
in_15.lmp
4.6 kB
in_16.lmp
4.6 kB
in_17.lmp
4.6 kB
in_18.lmp
4.6 kB
in_19.lmp
4.6 kB
in_2.lmp
4.6 kB
in_20.lmp
4.6 kB
in_21.lmp
4.6 kB
in_22.lmp
4.6 kB
in_23.lmp
4.6 kB
in_24.lmp
4.6 kB
in_25.lmp
4.6 kB
in_26.lmp
4.6 kB
in_27.lmp
4.6 kB
in_3.lmp
4.6 kB
in_4.lmp
4.6 kB
in_5.lmp
4.6 kB
in_6.lmp
4.6 kB
in_7.lmp
4.6 kB
in_8.lmp
4.6 kB
in_9.lmp
4.6 kB
input_0.xml
1.1 kB
input_1.xml
1.1 kB
input_10.xml
1.1 kB
input_11.xml
1.1 kB
input_12.xml
1.1 kB
input_13.xml
1.1 kB
input_14.xml
1.1 kB
input_15.xml
1.1 kB
input_16.xml
1.1 kB
input_17.xml
1.1 kB
input_18.xml
1.1 kB
input_19.xml
1.1 kB
input_2.xml
1.1 kB
input_20.xml
1.1 kB
input_21.xml
1.1 kB
input_22.xml
1.1 kB
input_23.xml
1.1 kB
input_24.xml
1.1 kB
input_25.xml
1.1 kB
input_26.xml
1.1 kB
input_27.xml
1.1 kB
input_3.xml
1.1 kB
input_4.xml
1.1 kB
input_5.xml
1.1 kB
input_6.xml
1.1 kB
input_7.xml
1.1 kB
input_8.xml
1.1 kB
input_9.xml
1.1 kB
template.lmp
4.6 kB
template.xml
1.1 kB
free_energy_vs_N.json
1.2 kB