ncenter-hamiltonian-benchmarks.zip
benchmarks-o
ethanol
README.md
1.4 kB
dataset
README.md
1.1 kB
ethanol_4500.xyz
2.4 MB
ethanol_fock.npy
31.1 MB
ethanol_orthogonal.npy
31.1 MB
ethanol_overlap.npy
31.1 MB
ethanol_saph_orthogonal.npy
5.8 MB
orbs_def2_ethanol.json
401 Bytes
orbs_saph_ethanol.json
127 Bytes
ethanol.ipynb
297.6 kB
learning_curves
def2
non
LC_nu012linear
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
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lc-00002244-0.040-isel00.npy
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lc-00002244-0.060-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.500-isel00.npy
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lc-00002244-0.600-isel00.npy
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LC_nu1_4k
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
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lc-00002244-0.040-isel00.npy
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lc-00002244-0.060-isel00.npy
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lc-00002244-0.100-isel00.npy
62.3 MB
LC_nu1linear
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
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lc-00002244-0.040-isel00.npy
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lc-00002244-0.060-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.500-isel00.npy
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lc-00002244-0.600-isel00.npy
62.3 MB
LC_nu2_w0.5_nsel4k
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
62.3 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.060-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.600-isel00.npy
62.3 MB
LC_nu2linear
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
62.3 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.060-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
62.3 MB
lc-00002244-0.500-isel00.npy
62.3 MB
lc-00002244-0.600-isel00.npy
62.3 MB
ortho
LC_nu012linear
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
62.3 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.060-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.500-isel00.npy
62.3 MB
lc-00002244-0.600-isel00.npy
62.3 MB
LC_nu1_4k
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
62.3 MB
lc-00002244-0.040-isel00.npy
62.3 MB
lc-00002244-0.060-isel00.npy
62.3 MB
lc-00002244-0.100-isel00.npy
62.3 MB
LC_nu1linear
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.010-isel01.npy
62.3 MB
lc-00002244-0.020-isel00.npy
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lc-00002244-0.020-isel01.npy
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lc-00002244-0.040-isel00.npy
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lc-00002244-0.040-isel01.npy
62.3 MB
lc-00002244-0.060-isel00.npy
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lc-00002244-0.060-isel01.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.100-isel01.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.200-isel01.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.400-isel01.npy
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lc-00002244-0.500-isel00.npy
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lc-00002244-0.500-isel01.npy
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lc-00002244-0.600-isel00.npy
62.3 MB
lc-00002244-0.600-isel01.npy
62.3 MB
LC_nu2_w0.5_nsel4k
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
62.3 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.060-isel00.npy
62.3 MB
lc-00002244-0.100-isel00.npy
62.3 MB
lc-00002244-0.200-isel00.npy
62.3 MB
LC_nu2linear
lc-00002244-0.010-isel00.npy
62.3 MB
lc-00002244-0.020-isel00.npy
62.3 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.060-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.500-isel00.npy
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lc-00002244-0.600-isel00.npy
62.3 MB
full-eigen-error.pdf
18.0 kB
lc-full-eigen-delta.pdf
14.6 kB
saph
LC_nu012linear
lc-00002244-0.010-isel00.npy
11.9 MB
lc-00002244-0.020-isel00.npy
11.9 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.600-isel00.npy
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lc-00002244-0.800-isel00.npy
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lc-00002244-0.900-isel00.npy
11.9 MB
LC_nu1_4k
lc-00002244-0.010-isel00.npy
11.9 MB
lc-00002244-0.020-isel00.npy
11.9 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.600-isel00.npy
11.9 MB
LC_nu1linear
lc-00002244-0.010-isel00.npy
11.9 MB
lc-00002244-0.020-isel00.npy
11.9 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.600-isel00.npy
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lc-00002244-0.800-isel00.npy
11.9 MB
lc-00002244-0.900-isel00.npy
11.9 MB
LC_nu2_w0.5_nsel4k
lc-00002244-0.010-isel00.npy
11.9 MB
lc-00002244-0.020-isel00.npy
11.9 MB
lc-00002244-0.040-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.600-isel00.npy
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lc-00002244-0.800-isel00.npy
11.9 MB
lc-00002244-0.900-isel00.npy
11.9 MB
LC_nu2_z4_w0.5_nsel4k
lc-00002244-0.010-isel00.npy
11.9 MB
lc-00002244-0.020-isel00.npy
11.9 MB
lc-00002244-0.040-isel00.npy
11.9 MB
lc-00002244-0.100-isel00.npy
11.9 MB
lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.600-isel00.npy
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lc-00002244-0.600-isel01.npy
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lc-00002244-0.800-isel00.npy
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lc-00002244-0.800-isel01.npy
11.9 MB
lc-00002244-0.900-isel00.npy
11.9 MB
lc-00002244-0.900-isel01.npy
11.9 MB
LC_nu2linear
lc-00002244-0.010-isel00.npy
11.9 MB
lc-00002244-0.010-isel01.npy
11.9 MB
lc-00002244-0.020-isel00.npy
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lc-00002244-0.040-isel00.npy
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lc-00002244-0.100-isel00.npy
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lc-00002244-0.200-isel00.npy
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lc-00002244-0.400-isel00.npy
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lc-00002244-0.600-isel00.npy
11.9 MB
lc-00002244-0.800-isel00.npy
11.9 MB
lc-00002244-0.900-isel00.npy
11.9 MB
scripts
def2_non_nu1_linear.py
5.7 kB
def2_ortho_nu012_linear.py
5.7 kB
def2_ortho_nu2_linear.py
5.7 kB
ethanol-saph.py
1.3 kB
ethanol_feats.py
5.5 kB
ethanol_feats_L2.py
4.8 kB
feat_settings.py
567 Bytes
feat_settings_L2.py
566 Bytes
saph_nu2_sparsekernel.py
6.0 kB
train_utils.py
1.9 kB
pyscf_inputs
README.md
327 Bytes
qm7_init_guess.py
870 Bytes
water_pyscf_get_fock.py
939 Bytes
qm7
.ipynb_checkpoints
plotting-checkpoint.ipynb
146.1 kB
README.md
1.1 kB
data
README.md
905 Bytes
qm7-chno-fock-pyscf.npy
1.1 GB
qm7-chno-fock-saph.npy
72.0 MB
qm7-chno-frames.xyz
6.2 MB
qm7-chno-nscf-pyscf.npy
1.1 GB
qm7-chno-nscf-saph.npy
72.0 MB
qm7-chno-over-pyscf.npy
1.1 GB
qm7-chno-saph-orbs.json
156 Bytes
qm7-chno-svp-orbs.json
667 Bytes
n8-l6-lmax2
feat_settings.py
808 Bytes
saph-linear
__pycache__
fit_settings.cpython-38.pyc
633 Bytes
fit_settings.py
393 Bytes
lc-00001234-0.010.npy
72.2 MB
lc-00001234-0.050.npy
72.2 MB
lc-00001234-0.100.npy
72.2 MB
ncnice
__init__.py
864 Bytes
__pycache__
__init__.cpython-38.pyc
1.4 kB
hamiltonians.cpython-38.pyc
17.6 kB
models.cpython-38.pyc
16.5 kB
representations.cpython-38.pyc
9.0 kB
hamiltonians.py
26.6 kB
models.py
24.6 kB
representations.py
10.9 kB
qm7-lc.py
4.6 kB
saph-linear
lc-00001234-0.020.npy
72.2 MB
lc-00001234-0.200.npy
20.2 MB
stats.npy
47.3 MB
saph-linear-nu012
fit_settings.py
415 Bytes
stats.npy
80.9 MB
saph-linear-nu1
fit_settings.py
416 Bytes
stats.npy
80.9 MB
saph-linear-nu2
fit_settings.py
416 Bytes
stats.npy
80.9 MB
saph-sparse-1k-nu012
fit_settings.py
542 Bytes
saph-sparse-2k-nu012
fit_settings.py
542 Bytes
stats.npy
80.9 MB
saph-sparse-4k-nu012
fit_settings.py
634 Bytes
stats.npy
80.9 MB
saph_base-linear-nu012
fit_settings.py
443 Bytes
stats.npy
80.9 MB
saph_base-linear-nu1
fit_settings.py
444 Bytes
stats.npy
80.9 MB
saph_base-linear-nu2
fit_settings.py
444 Bytes
stats.npy
80.9 MB
plotting.ipynb
176.3 kB
qm7-eigenvalues-baselined.pdf
170.7 kB
qm7-eigenvalues.pdf
201.2 kB
qm7-learningcurves-sparse.pdf
18.6 kB
qm7-learningcurves.pdf
18.9 kB
utils
ncnice
__init__.py
773 Bytes
__pycache__
__init__.cpython-36.pyc
1.1 kB
__init__.cpython-39.pyc
1.2 kB
hamiltonians.cpython-36.pyc
16.9 kB
hamiltonians.cpython-39.pyc
16.5 kB
models.cpython-36.pyc
15.0 kB
models.cpython-39.pyc
14.8 kB
representations.cpython-36.pyc
9.3 kB
representations.cpython-39.pyc
8.9 kB
hamiltonians.py
25.9 kB
models.py
21.0 kB
representations.py
10.9 kB
qm7-features.py
5.7 kB
qm7-fit.py
6.9 kB
qm7-lc.py
4.7 kB
qm7-saph.py
1.5 kB
water
README.md
1.1 kB
dataset
README.md
981 Bytes
orbs_def2_water.json
234 Bytes
orbs_saph_water.json
77 Bytes
water_fock.npy
5.2 MB
water_orthogonal.npy
5.2 MB
water_overlap.npy
4.6 MB
water_randomized_1000.xyz
544.8 kB
water_saph_orthogonal.npy
288.1 kB
learning_curves
nmax12lmax8
LC_nu1linear_nonortho_nu2diag
LC_nu1linear_nonortho_nu2diag
lc-00423645-0.010-isel00.npy
4.7 MB
lc-00423645-0.010-isel01.npy
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LC_nu1linear_nu2diag
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LC_nu1linear_saph_nu2diag
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347.7 kB
lc-43838527-0.010-isel01.npy
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nmax8lmax6
LC_nu1linear_nonortho_nu2diag
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LC_nu1linear_nu2diag
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LC_nu1linear_saph_nu2diag
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349.8 kB
lc-43838527-0.800-isel03.npy
349.8 kB
lc-43838527-0.800-isel04.npy
349.8 kB
lc-43838527-0.800-isel05.npy
349.8 kB
lc-43838527-0.800-isel06.npy
349.8 kB
lc-43838527-0.800-isel07.npy
349.8 kB
lc-43838527-0.800-isel08.npy
349.8 kB
lc-43838527-0.800-isel09.npy
349.8 kB
scripts
feat_settings.py
466 Bytes
fock_nu1linear.py
4.3 kB
fock_nu1linear_nonortho.py
4.4 kB
saph_nu1linear.py
4.3 kB
train_utils.py
1.9 kB
water-saph.py
1.3 kB
water_feats.py
3.4 kB
water.ipynb
271.6 kB