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 | P-1 (2) | 7.152 | 7.444 | 16.828 | 93.05 | 99.40 | 116.77 | - | - | Download CIF |
| MACE | P-1 (2) | 7.024 | 7.397 | 16.794 | 93.83 | 99.81 | 116.69 | -533.802 eV | 0.55% | Download CIF |
| MACE-OFF | P-1 (2) | 7.031 | 7.348 | 16.487 | 92.73 | 99.26 | 116.88 | -55334.717 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 7.153 | 7.450 | 16.837 | 93.05 | 99.38 | 116.77 | -530.819 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.924 | 7.574 | 16.541 | 93.56 | 99.60 | 117.06 | -533.774 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.847 | 7.523 | 15.954 | 87.90 | 79.62 | 64.36 | -55334.684 kJ/mol | 8.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.122 | 7.467 | 16.711 | 92.43 | 99.53 | 116.68 | -530.776 eV | 0.31% | 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.