HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 11.541 | 8.161 | 21.289 | 90.00 | 107.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.328 | 7.925 | 20.937 | 90.00 | 108.33 | 90.00 | -1326.489 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 11.297 | 7.903 | 20.807 | 90.00 | 108.28 | 90.00 | -123772.943 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 11.537 | 8.109 | 21.202 | 90.00 | 107.74 | 90.00 | -1317.040 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.306 | 7.896 | 21.120 | 90.00 | 109.21 | 90.00 | -1326.559 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.367 | 7.934 | 20.853 | 90.00 | 110.40 | 90.00 | -123772.977 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.584 | 8.132 | 21.307 | 90.00 | 109.90 | 90.00 | -1316.970 eV | 0.37% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.