data-collection-and-figures.zip
SI
.DS_Store
8.2 kB
S11
S11.ipynb
46.3 kB
S11.pdf
123.4 kB
S12
.DS_Store
6.1 kB
S12.ipynb
48.2 kB
S12.pdf
173.2 kB
S13
.DS_Store
6.1 kB
S13.pdf
173.2 kB
S13.py
2.0 kB
S1_S2
FigS1.pdf
66.6 kB
FigS2.pdf
67.0 kB
S1_2.ipynb
63.3 kB
S3
FigS3.pdf
69.2 kB
S3.ipynb
50.2 kB
S4
FigS4.pdf
33.7 kB
S4.ipynb
18.1 kB
S5
FigS5.pdf
106.4 kB
S5.ipynb
68.7 kB
S6_S7_S8
FigS6.pdf
109.8 kB
FigS7.pdf
209.7 kB
FigS8.pdf
110.1 kB
S6_S7_S8.ipynb
241.0 kB
S9_S10
.DS_Store
6.1 kB
FigS10.pdf
106.2 kB
FigS9.png
114.6 kB
S9_S10.ipynb
62.2 kB
data-collection
1a_b_S1_S2_S4_get_data.ipynb
13.9 kB
1c_get_data.ipynb
5.4 kB
2_4_get_data.ipynb
12.4 kB
3_get_data.ipynb
14.7 kB
MC3D-DFT-duplicate-prototype-structures.json
7.5 kB
S11_get_data.ipynb
5.1 kB
S12_S13_get_data.ipynb
96.7 kB
S12_get_data.ipynb
245.8 kB
S5_get_data.ipynb
6.4 kB
S6_S7_S8.py
715 Bytes
S9_S10_get_data.ipynb
18.7 kB
data
1
methods-comparison-model-comparison.json
6.8 kB
methods-comparison-nsteps.json
8.6 kB
methods-comparison-trajectory-rmsd.json
29.1 MB
2_4
DFT_20_40_energy_comparison_full_relaxation.json
9.0 MB
EXP_20_40_energy_comparison_full_relaxation.json
12.0 MB
EXP_references_energies.json
57.7 kB
EXP_references_energies_20-40_atoms.json
109.1 kB
energy_comparison_full_relaxation.json
18.9 MB
energy_comparison_full_relaxation_EXP_dataset.json
9.1 MB
energy_diff_during_relaxation.json
10.7 MB
energy_diff_during_relaxation_EXP_dataset.json
4.9 MB
rmsd_prediction_reference_full_relaxation_DFT+MLIP.json
7.2 MB
rmsd_prediction_reference_full_relaxation_DFT.json
7.2 MB
rmsd_prediction_reference_full_relaxation_EXP+MLIP.json
6.8 MB
rmsd_prediction_reference_full_relaxation_EXP.json
6.8 MB
3
energy-inpaited-vs-reference-dft-validation-exp-data-prepared.json
103.8 kB
energy-inpaited-vs-reference-dft-validation.json
178.8 kB
S11
alex_mp_20_features.npy
213.3 kB
alex_mp_20_features_1024.npy
72.8 MB
alex_mp_20_prototypes.json
675.4 kB
mc3d-exp-prototypes.json
33.8 kB
mc3d_exp_features.npy
11.1 kB
mc3d_exp_features_1024.npy
3.7 MB
mc3d_prototypes.json
31.3 kB
mc3d_relaxed_features.npy
10.5 kB
mc3d_relaxed_features_1024.npy
3.5 MB
S12_S13
StMat.json
37.3 kB
data_dim_barplot.json
575 Bytes
energydiff_in_finrelaxed.json
50.1 kB
pinball_dimensionality_data.json
566 Bytes
S1_S2
methods-comparison-model-comparison-after-constrained-relaxation.json
7.7 kB
methods-comparison-model-comparison-after-inpainting.json
7.7 kB
S4
methods-comparison-snr.json
3.6 kB
S5
relaxation-type-impact-EXP-dataset.json
13.1 MB
relaxation-type-impact.json
27.2 MB
S6_S7_S8
mlip-benchmarking-vs-dft.json
11.6 MB
S9_S10
dft-vs-nequip-energetic-ranking.json
10.0 MB
lowdimfinder.py
55.0 kB
mc3d-relaxed-structures.xyz
861.2 kB
utils_2_4.py
2.9 kB
main
.DS_Store
6.1 kB
1
1.ipynb
116.4 kB
Fig1a.png
95.9 kB
Fig1b.png
123.8 kB
Fig1c.png
412.8 kB
2
2.ipynb
129.5 kB
Fig2a.png
82.6 kB
Fig2b_c.png
300.0 kB
3
3.ipynb
35.5 kB
Fig3.pdf
168.5 kB
4
4.ipynb
104.1 kB
Fig4a.png
121.7 kB
Fig4b.png
203.4 kB