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) | 7.587 | 8.925 | 12.476 | 85.04 | 87.18 | 71.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.479 | 8.743 | 12.510 | 86.44 | 88.78 | 71.29 | -545.035 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 7.472 | 8.739 | 12.357 | 85.13 | 86.81 | 72.22 | -69504.259 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 7.593 | 8.932 | 12.492 | 85.06 | 87.19 | 71.74 | -543.707 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.603 | 8.548 | 12.564 | 93.36 | 90.39 | 108.53 | -545.042 eV | 5.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.562 | 8.742 | 12.358 | 85.16 | 86.49 | 71.32 | -69504.136 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.761 | 8.969 | 12.482 | 85.23 | 86.23 | 70.34 | -543.615 eV | 0.71% | 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.