universal_feature_space_comparison.zip
__MACOSX
universal_feature_space_comparison
._README.md
176 Bytes
data
features
._.DS_Store
120 Bytes
fine-tuning
._.DS_Store
120 Bytes
results
figures
cumulants
._errors_mad_umlips.png
268 Bytes
._pcovr.png
212 Bytes
._pet-mad_mad.png
212 Bytes
fine-tuning
._.DS_Store
120 Bytes
._model_vs_model.png
212 Bytes
._pcovr.png
212 Bytes
._progress.png
212 Bytes
ll_vs_bb
._.DS_Store
120 Bytes
._pet.png
212 Bytes
._uma.png
212 Bytes
umlips
._.DS_Store
120 Bytes
._errors_alexandria.png
212 Bytes
._errors_mad.png
212 Bytes
variants
._.DS_Store
120 Bytes
._dpa_mad.png
212 Bytes
._mace_sizes.png
212 Bytes
._mace_variants.png
212 Bytes
._pet_mad.png
212 Bytes
._pet_omat_mad.png
212 Bytes
._uma_mad.png
212 Bytes
universal_feature_space_comparison
README.md
3.2 kB
data
README.md
888 Bytes
features
.DS_Store
6.1 kB
cumulants
1_cumulant_dpa.npy
18.2 MB
1_cumulant_mace.npy
10.9 MB
1_cumulant_pet.npy
38.8 MB
1_cumulant_uma.npy
9.7 MB
8_cumulant_dpa.npy
145.3 MB
8_cumulant_mace.npy
87.2 MB
8_cumulant_pet.npy
310.0 MB
8_cumulant_uma.npy
77.5 MB
fine-tuning
.DS_Store
6.1 kB
ff_lips.npy
462.7 MB
ftl_lips.npy
462.7 MB
hf_lips.npy
462.7 MB
htl_lips.npy
462.7 MB
mad
ff_mad.npy
529.5 MB
ftl_mad.npy
529.5 MB
hf_mad.npy
529.5 MB
htl_mad.npy
529.5 MB
pet-mad_mad.npy
529.5 MB
pet-mad_lips.npy
462.7 MB
xyz
LPS.extxyz
25.4 MB
alex_val_sub.xyz
29.6 MB
alex_val_sub_consistent.xyz
24.2 MB
mad-test-consistent.xyz
15.7 MB
mad-test.xyz
30.6 MB
models
README.md
439 Bytes
create_envs.sh
892 Bytes
envs
dpa.yml
603 Bytes
mace.yml
204 Bytes
pet.yml
717 Bytes
skmatter.yml
366 Bytes
uma.yml
329 Bytes
get_models.sh
2.5 kB
models
plotting
README.md
503 Bytes
cumulants.ipynb
549.1 kB
fine-tuning.ipynb
672.8 kB
ll_vs_bb.ipynb
736.1 kB
pcovr.ipynb
7.5 MB
pcovr.py
13.0 kB
umlips.ipynb
2.2 MB
utils.py
17.1 kB
variants.ipynb
3.3 MB
results
README.md
130 Bytes
figures
cumulants
errors_mad_umlips.png
413.8 kB
pcovr.png
769.8 kB
pet-mad_mad.png
340.4 kB
fine-tuning
.DS_Store
6.1 kB
model_vs_model.png
296.8 kB
pcovr.png
801.2 kB
progress.png
110.9 kB
ll_vs_bb
.DS_Store
6.1 kB
pet.png
268.5 kB
uma.png
291.0 kB
umlips
.DS_Store
6.1 kB
errors_alexandria.png
422.2 kB
errors_mad.png
420.7 kB
errors_mad_bb.png
410.2 kB
variants
.DS_Store
6.1 kB
dpa_mad.png
327.0 kB
mace_sizes.png
323.3 kB
mace_variants.png
360.6 kB
pet_mad.png
346.6 kB
pet_omat_mad.png
293.3 kB
uma_mad.png
408.4 kB
reconstruction_errors
cumulants
gfre_pet-mad.json
9.9 kB
gfre_umlips.json
2.2 kB
lfre_pet-mad.json
9.9 kB
lfre_umlips.json
2.2 kB
dos
gfre_dos.json
336 Bytes
lfre_dos.json
342 Bytes
fine-tuning
gfre_model_vs_model.json
4.9 kB
lfre_model_vs_model.json
4.9 kB
progress
bespoke
gfre_bespoke.json
35.0 kB
lfre_bespoke.json
24.3 kB
ff
gfre_ff.json
8.8 kB
lfre_ff.json
8.8 kB
ftl
gfre_ftl.json
17.5 kB
lfre_ftl.json
17.7 kB
hf
gfre_hf.json
8.7 kB
lfre_hf.json
8.7 kB
htl
gfre_htl.json
17.6 kB
lfre_htl.json
17.6 kB
ll_vs_bb
gfre_pet.json
994 Bytes
gfre_uma.json
795 Bytes
lfre_pet.json
1.2 kB
lfre_uma.json
801 Bytes
umlips
gfre_alexandria.json
2.2 kB
gfre_mad.json
2.2 kB
gfre_mad_bb.json
2.2 kB
lfre_alexandria.json
2.2 kB
lfre_mad.json
2.2 kB
lfre_mad_bb.json
2.2 kB
variants
dpa
gfre_mad.json
3.5 kB
lfre_mad.json
3.5 kB
mace
gfre_mace-mp-off.json
593 Bytes
gfre_mace-omad_0-vs-1.json
654 Bytes
gfre_mace-variants.json
2.4 kB
lfre_mace-mp-off.json
591 Bytes
lfre_mace-omad_0-vs-1.json
654 Bytes
lfre_mace-variants.json
2.4 kB
sizes
gfre_mace-mp-a0.json
1.3 kB
gfre_mace-off23.json
1.3 kB
lfre_mace-mp-a0.json
1.3 kB
lfre_mace-off23.json
1.3 kB
pet
gfre_mad.json
4.9 kB
lfre_mad.json
4.9 kB
sizes
gfre_omat_mad.json
2.0 kB
lfre_omat_mad.json
2.1 kB
uma
gfre_mad.json
3.4 kB
lfre_mad.json
3.4 kB
scripts
README.md
1.4 kB
cumulants
README.md
708 Bytes
calculate_cumulant.py
5.2 kB
errors_model.py
1.6 kB
errors_umlip.py
1.7 kB
run_calculate_cumulant.sh
94 Bytes
run_errors_model.sh
210 Bytes
run_errors_umlip.sh
246 Bytes
data_preprocess
README.md
827 Bytes
get_consistent_mad_test.py
515 Bytes
get_consistent_salexandria.py
1.0 kB
get_organic_mad_test.py
375 Bytes
dos
README.md
588 Bytes
errors.py
1.4 kB
fine-tuning
README.md
1.2 kB
bespoke
eval.yaml
199 Bytes
job-c.sh
294 Bytes
job-eval.sh
333 Bytes
options-c.yaml
1.1 kB
outputs
options_restart.yaml
2.8 kB
train.csv
179.1 kB
train.log
899.8 kB
errors-progress.py
2.7 kB
errors.py
1.6 kB
eval
LPS_FF.out
1.1 kB
LPS_HF.out
1.1 kB
LPS_HTL.out
1.1 kB
LPS_TL.out
1.0 kB
LPS_petmad.out
1.1 kB
eval.yaml
159 Bytes
eval_head.yaml
161 Bytes
ff
job-c.sh
222 Bytes
options-c.yaml
875 Bytes
ftl
job-c.sh
222 Bytes
options-c.yaml
942 Bytes
get_llfs.py
2.2 kB
get_llfs_ft-progress.py
2.7 kB
hf
job-c.sh
266 Bytes
options-c.yaml
1.1 kB
outputs
options_restart.yaml
3.0 kB
train.csv
46.3 kB
train.log
235.9 kB
htl
job-c.sh
266 Bytes
options-c.yaml
1.1 kB
outputs
options_restart.yaml
2.5 kB
train.csv
92.4 kB
train.log
514.9 kB
pre_steps.sh
215 Bytes
test.extxyz
2.6 MB
train.extxyz
21.4 MB
val.extxyz
1.3 MB
last-layer-features
README.md
2.2 kB
dpa
get_llfs.py
2.8 kB
pre_steps.py
1.6 kB
run.sh
264 Bytes
mace
get_bbfs.py
3.5 kB
get_llfs.py
5.5 kB
pre_steps.sh
101 Bytes
run.sh
396 Bytes
pet
get_llfs.py
2.7 kB
pre_steps.sh
31 Bytes
run.sh
269 Bytes
uma
get_llfs.py
2.2 kB
pre_steps.sh
138 Bytes
run.sh
209 Bytes
ll_vs_bb
README.md
757 Bytes
pet.py
2.0 kB
uma.py
1.9 kB
umlips
README.md
302 Bytes
errors.py
1.8 kB
errors_bb.py
1.4 kB
variants
README.md
1.0 kB
dpa.py
1.5 kB
mace-mp-off.py
1.5 kB
mace-omat-0-vs-1.py
1.4 kB
mace-sizes-mp.py
1.5 kB
mace-sizes-off.py
1.5 kB
mace.py
1.6 kB
pet-sizes.py
1.5 kB
pet.py
1.6 kB
uma.py
1.5 kB
src
README.md
160 Bytes
errors.py
8.3 kB
utils.py
3.7 kB