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 | Pccn (56) | 16.137 | 21.410 | 6.916 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 15.763 | 20.917 | 7.179 | 90.00 | 90.00 | 90.00 | -1552.390 eV | 1.40% | Download CIF |
| MACE-OFF | Pccn (56) | 15.975 | 21.399 | 6.813 | 90.00 | 90.00 | 90.00 | -182538.183 kJ/mol | 0.42% | Download CIF |
| UMA Best | Pccn (56) | 16.118 | 21.479 | 7.016 | 90.00 | 90.00 | 90.00 | -1546.778 eV | 0.31% | Download CIF |
| GAFF+MACE | Pccn (56) | 15.422 | 20.656 | 7.320 | 90.00 | 90.00 | 90.00 | -1552.307 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 15.313 | 20.992 | 7.088 | 90.00 | 90.00 | 90.00 | -182538.415 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | Pccn (56) | 15.522 | 20.998 | 7.353 | 90.00 | 90.00 | 90.00 | -1546.571 eV | 2.01% | 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.