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 | P212121 (19) | 7.017 | 12.195 | 16.108 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.790 | 12.133 | 16.214 | 90.00 | 90.00 | 90.00 | -915.519 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.991 | 12.140 | 15.778 | 90.00 | 90.00 | 90.00 | -101949.053 kJ/mol | 0.48% | Download CIF |
| UMA Best | P212121 (19) | 7.021 | 12.199 | 16.114 | 90.00 | 90.00 | 90.00 | -911.724 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.474 | 12.727 | 16.036 | 90.00 | 90.00 | 90.00 | -916.211 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.968 | 12.763 | 15.109 | 90.00 | 90.00 | 90.00 | -101948.914 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.960 | 12.779 | 15.558 | 90.00 | 90.00 | 90.00 | -911.618 eV | 1.50% | 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.