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) | 8.212 | 12.731 | 12.655 | 90.00 | 117.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.977 | 12.838 | 12.399 | 90.00 | 116.07 | 90.00 | -805.552 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 8.253 | 12.314 | 13.211 | 90.00 | 117.79 | 90.00 | -119572.495 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 8.216 | 12.730 | 12.667 | 90.00 | 117.15 | 90.00 | -802.428 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.968 | 12.909 | 12.384 | 90.00 | 115.78 | 90.00 | -805.537 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.206 | 12.358 | 12.857 | 90.00 | 116.74 | 90.00 | -119572.409 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.199 | 12.669 | 12.695 | 90.00 | 116.43 | 90.00 | -802.395 eV | 0.23% | 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.