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 | Pna21 (33) | 14.006 | 14.151 | 10.418 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.433 | 13.748 | 10.780 | 90.00 | 90.00 | 90.00 | -1374.428 eV | 1.74% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.968 | 14.115 | 10.383 | 90.00 | 90.00 | 90.00 | -176263.265 kJ/mol | 0.14% | Download CIF |
| UMA Best | Pna21 (33) | 14.010 | 14.157 | 10.420 | 90.00 | 90.00 | 90.00 | -1372.455 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.459 | 13.699 | 10.798 | 90.00 | 90.00 | 90.00 | -1374.427 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.003 | 13.976 | 10.189 | 90.00 | 90.00 | 90.00 | -176263.251 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.101 | 14.091 | 10.352 | 90.00 | 90.00 | 90.00 | -1372.320 eV | 0.29% | 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.