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) | 10.399 | 8.107 | 19.634 | 90.00 | 121.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.160 | 7.954 | 19.147 | 90.00 | 121.03 | 90.00 | -973.562 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.138 | 8.012 | 18.725 | 90.00 | 118.12 | 90.00 | -109853.615 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 10.401 | 8.105 | 19.633 | 90.00 | 121.66 | 90.00 | -967.749 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.136 | 8.013 | 18.905 | 90.00 | 120.42 | 90.00 | -973.568 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.178 | 7.985 | 18.554 | 90.00 | 118.18 | 90.00 | -109853.500 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.409 | 8.237 | 18.928 | 90.00 | 120.54 | 90.00 | -967.543 eV | 0.99% | 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.