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) | 12.231 | 7.626 | 20.823 | 90.00 | 90.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.815 | 7.517 | 20.739 | 90.00 | 90.01 | 90.00 | -1318.215 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 12.068 | 7.544 | 20.608 | 90.00 | 90.04 | 90.00 | -135291.033 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21 (4) | 12.234 | 7.628 | 20.829 | 90.00 | 90.12 | 90.00 | -1312.117 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.701 | 11.638 | 7.622 | 90.00 | 90.00 | 90.00 | -1318.211 eV | 30.88% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.623 | 11.973 | 7.572 | 90.00 | 90.00 | 90.00 | -135291.029 kJ/mol | 31.55% | Download CIF |
| GAFF+UMA | Pna21 (33) | 20.807 | 12.112 | 7.655 | 90.00 | 90.00 | 90.00 | -1312.126 eV | 32.04% | 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.