eqt-archive.zip
LICENSE
14.5 kB
README.md
2.1 kB
data
README.md
952 Bytes
base-nrg.dat
1.6 kB
bulk_corr_pet3-2i.dat
35.5 kB
bulk_corr_pet3.dat
35.5 kB
bulk_corr_pet3rnd.dat
35.5 kB
bulk_pfes_pet3-2i.dat
507.5 kB
bulk_pfes_pet3.dat
507.5 kB
bulk_pfes_pet3rnd.dat
507.5 kB
bulk_tcorr_pet3-2i.dat
17.6 kB
bulk_tcorr_pet3.dat
17.6 kB
bulk_tcorr_pet3rnd.dat
35.0 kB
mm-0.dat
72.2 kB
mm-1.dat
72.1 kB
mm-1i.dat
72.2 kB
mm-2.dat
72.2 kB
mm-2i.dat
72.1 kB
mm-3.dat
72.1 kB
mm-3i.dat
72.2 kB
mm-i.dat
72.2 kB
mol_errors
RESTART
11.4 kB
init.xyz
381 Bytes
log.ipi
1.7 MB
log.pet
1.6 kB
log.pet-2
1.7 kB
log.pet-i
1.6 kB
nvt-mol-sel.xyz
342.0 kB
replay.xml
3.3 kB
runme
963 Bytes
test-multi.delta
136.9 kB
test-multi.f-aug-1.extxyz
521.6 kB
test-multi.f-aug-2.extxyz
521.6 kB
test-multi.f-aug-2i.extxyz
521.6 kB
test-multi.f-aug-3.extxyz
521.6 kB
test-multi.f-aug-3i.extxyz
521.6 kB
test-multi.f-aug-i.extxyz
521.6 kB
test-multi.for_0.extxyz
493.5 kB
test-multi.out
136.7 kB
test-multi.pos_0.extxyz
332.4 kB
mts-md.out
11.8 MB
nve_pet3-aug2i.dat
921.0 kB
nve_pet3-delta_powerspec.dat
1.6 MB
nve_pet3.dat
745.0 kB
nvt-rndaug.out
23.9 MB
nvt.out
27.2 MB
nvt_errors
RESTART
241.1 kB
init.xyz
83.2 kB
log.ipi
179.0 kB
log.pet
1.7 kB
log.pet-2
1.7 kB
log.pet-i
1.7 kB
nvt-md-sel.xyz
8.4 MB
replay.xml
3.3 kB
runme
963 Bytes
test-multi.delta
14.7 kB
test-multi.f-aug-2.extxyz
16.5 MB
test-multi.f-aug-2i.extxyz
16.5 MB
test-multi.f-aug-3.extxyz
16.5 MB
test-multi.f-aug-3i.extxyz
16.5 MB
test-multi.f-aug-i.extxyz
16.5 MB
test-multi.for_0.extxyz
16.5 MB
test-multi.out
14.4 kB
test-multi.pos_0.extxyz
8.5 MB
pet_3_2_w_100_lr_1e-5-nrg.dat
1.6 kB
pfes_pet3-2i.dat
507.5 kB
pfes_pet3.dat
507.5 kB
test_errors
RESTART
39.8 kB
init.xyz
20.4 kB
log.ipi
202.7 kB
log.pet
1.6 kB
log.pet-1i
0 Bytes
log.pet-2
1.6 kB
log.pet-2i
0 Bytes
log.pet-3
998 Bytes
log.pet-3i
0 Bytes
log.pet-i
1.6 kB
replay.xml
3.1 kB
runme
963 Bytes
runme-cpu
965 Bytes
test-multi.delta
26.8 kB
test-multi.f-aug-2.extxyz
3.9 MB
test-multi.f-aug-2i.extxyz
3.9 MB
test-multi.f-aug-3.extxyz
3.9 MB
test-multi.f-aug-3i.extxyz
3.9 MB
test-multi.f-aug-i.extxyz
3.9 MB
test-multi.for_0.extxyz
3.9 MB
test-multi.out
26.5 kB
test-multi.pos_0.extxyz
2.0 MB
water_test.xyz
3.9 MB
equivator-figs.ipynb
586.1 kB
figures
README.md
903 Bytes
bulk-dyn-rnd.pdf
334.7 kB
bulk-dyn-rnd.svg
36.6 kB
bulk-dyn.pdf
16.2 kB
bulk-dyn.svg
36.7 kB
bulk-static-rnd.pdf
409.2 kB
bulk-static-rnd.svg
82.7 kB
bulk-static.pdf
408.1 kB
bulk-static.svg
78.0 kB
econs-drift.pdf
240.6 kB
econs-drift.svg
82.8 kB
erot-test.pdf
249.9 kB
erot-test.svg
25.0 kB
frot-comparison.pdf
251.8 kB
frot-comparison.svg
39.9 kB
molecule.pdf
569.4 kB
molecule.svg
329.7 kB
ice
README.md
1.1 kB
RESTART
2.3 MB
convert.py
2.7 kB
final-02.xyz
15.7 kB
final-03.xyz
15.7 kB
final-04.xyz
15.7 kB
final-05.xyz
31.3 kB
final-06.xyz
31.3 kB
final-07.xyz
58.5 kB
final-08.xyz
70.2 kB
final-09.xyz
58.5 kB
final-10.xyz
124.6 kB
frame-02.xyz
23.5 kB
frame-03.xyz
23.5 kB
frame-04.xyz
23.5 kB
frame-05.xyz
46.8 kB
frame-06.xyz
46.8 kB
frame-07.xyz
87.6 kB
frame-08.xyz
105.1 kB
frame-09.xyz
87.6 kB
frame-10.xyz
186.8 kB
hayw-reim97jcp-cells.dat
246.6 kB
hayw-reim97jcp-cells.xyz
294.8 kB
ice-geop-02.for_0.xyz
629.5 kB
ice-geop-02.out
6.7 kB
ice-geop-02.pos_0.extxyz
708.3 kB
ice-geop-02_aug.for_0.xyz
531.5 kB
ice-geop-02_aug.out
5.7 kB
ice-geop-02_aug.pos_0.extxyz
598.1 kB
ice-geop-03.for_0.xyz
475.6 kB
ice-geop-03.out
5.2 kB
ice-geop-03.pos_0.extxyz
535.2 kB
ice-geop-03_aug.for_0.xyz
545.5 kB
ice-geop-03_aug.out
5.9 kB
ice-geop-03_aug.pos_0.extxyz
613.9 kB
ice-geop-04.for_0.xyz
643.4 kB
ice-geop-04.out
6.8 kB
ice-geop-04.pos_0.extxyz
724.0 kB
ice-geop-04_aug.for_0.xyz
503.6 kB
ice-geop-04_aug.out
5.5 kB
ice-geop-04_aug.pos_0.extxyz
566.6 kB
ice-geop-05.for_0.xyz
1.1 MB
ice-geop-05.out
6.1 kB
ice-geop-05.pos_0.extxyz
1.3 MB
ice-geop-05_aug.for_0.xyz
1.2 MB
ice-geop-05_aug.out
6.5 kB
ice-geop-05_aug.pos_0.extxyz
1.4 MB
ice-geop-06.for_0.xyz
1.0 MB
ice-geop-06.out
5.5 kB
ice-geop-06.pos_0.extxyz
1.1 MB
ice-geop-06_aug.for_0.xyz
1.0 MB
ice-geop-06_aug.out
5.5 kB
ice-geop-06_aug.pos_0.extxyz
1.1 MB
ice-geop-07.for_0.xyz
2.4 MB
ice-geop-07.out
6.9 kB
ice-geop-07.pos_0.extxyz
2.8 MB
ice-geop-07_aug.for_0.xyz
2.7 MB
ice-geop-07_aug.out
7.5 kB
ice-geop-07_aug.pos_0.extxyz
3.0 MB
ice-geop-08.for_0.xyz
3.3 MB
ice-geop-08.out
7.8 kB
ice-geop-08.pos_0.extxyz
3.7 MB
ice-geop-08_aug.for_0.xyz
2.9 MB
ice-geop-08_aug.out
6.8 kB
ice-geop-08_aug.pos_0.extxyz
3.2 MB
ice-geop-09.for_0.xyz
2.3 MB
ice-geop-09.out
6.7 kB
ice-geop-09.pos_0.extxyz
2.6 MB
ice-geop-09_aug.for_0.xyz
2.2 MB
ice-geop-09_aug.out
6.3 kB
ice-geop-09_aug.pos_0.extxyz
2.5 MB
ice-geop-10.for_0.xyz
3.4 MB
ice-geop-10.out
4.8 kB
ice-geop-10.pos_0.extxyz
154.1 MB
ice-geop-10_aug.for_0.xyz
3.3 MB
ice-geop-10_aug.out
4.6 kB
ice-geop-10_aug.pos_0.extxyz
3.7 MB
init.xyz
186.8 kB
input-geop.xml
1.2 kB
pproc.py
1.9 kB
run-ice.sh
838 Bytes
md_templates
bulk_nvt
README.md
915 Bytes
init-512_h2o.xyz
83.2 kB
input-mts.xml
2.0 kB
run.sh
701 Bytes
molecule_nve
README.md
862 Bytes
init-mol.xyz
336 Bytes
input-mol-delta.xml
1.9 kB
input-mol.xml
1.4 kB
run-delta.sh
678 Bytes
run.sh
543 Bytes
molecule_nvt
README.md
1.1 kB
init-mol.xyz
336 Bytes
input-mol-mts.xml
3.1 kB
run.sh
598 Bytes
model
README.md
951 Bytes
all_species.npy
144 Bytes
hypers_used.yaml
1.7 kB
model_state_dict
11.5 MB
note.txt
103 Bytes
self_contributions.npy
144 Bytes
summary.txt
505 Bytes
scripts
angmom.py
2.9 kB
correlate.py
6.1 kB
polar-fes.py
5.4 kB
tcorrelate.py
4.0 kB
timecf.py
3.1 kB