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 (4) | 8.265 | 13.123 | 18.829 | 90.00 | 94.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.138 | 12.692 | 18.233 | 90.00 | 93.94 | 90.00 | -1368.007 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 7.969 | 12.710 | 18.460 | 90.00 | 93.55 | 90.00 | -140011.134 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21 (4) | 8.200 | 13.035 | 18.807 | 90.00 | 93.73 | 90.00 | -1358.698 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 8.103 | 12.522 | 18.508 | 90.00 | 95.68 | 90.00 | -1368.111 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.043 | 12.533 | 18.649 | 90.00 | 92.99 | 90.00 | -140010.939 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 8.195 | 12.789 | 18.919 | 90.00 | 92.73 | 90.00 | -1358.491 eV | 0.77% | 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.