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) | 12.880 | 14.637 | 11.223 | 90.00 | 93.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.361 | 15.098 | 10.575 | 90.00 | 91.27 | 90.00 | -1435.522 eV | 2.32% | Download CIF |
| MACE-OFF | P21/c (14) | 12.823 | 14.312 | 10.819 | 90.00 | 94.27 | 90.00 | -129472.609 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 12.884 | 14.641 | 11.226 | 90.00 | 93.52 | 90.00 | -1428.500 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.289 | 14.844 | 10.531 | 90.00 | 93.45 | 90.00 | -1435.234 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.803 | 14.466 | 10.765 | 90.00 | 95.73 | 90.00 | -129472.573 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.911 | 14.687 | 11.097 | 90.00 | 96.15 | 90.00 | -1428.417 eV | 0.53% | 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.