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) | 18.778 | 10.070 | 15.729 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.082 | 9.882 | 15.581 | 90.00 | 90.00 | 90.00 | -2091.126 eV | 0.74% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.145 | 9.865 | 15.858 | 90.00 | 90.00 | 90.00 | -228285.836 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pna21 (33) | 18.782 | 10.072 | 15.733 | 90.00 | 90.00 | 90.00 | -2084.991 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.593 | 9.949 | 15.802 | 90.00 | 90.00 | 90.00 | -2091.053 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.148 | 9.863 | 15.975 | 90.00 | 90.00 | 90.00 | -228285.714 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.495 | 10.155 | 15.946 | 90.00 | 90.00 | 90.00 | -2084.728 eV | 0.62% | 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.