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 | P21 (4) | 6.507 | 9.160 | 17.107 | 90.00 | 97.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.378 | 8.981 | 16.542 | 90.00 | 97.23 | 90.00 | -667.586 eV | 1.25% | Download CIF |
| MACE-OFF | P21 (4) | 6.343 | 8.652 | 16.963 | 90.00 | 98.03 | 90.00 | -67723.456 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21 (4) | 6.476 | 9.110 | 17.054 | 90.00 | 97.62 | 90.00 | -665.474 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 6.391 | 8.685 | 16.885 | 90.00 | 93.96 | 90.00 | -667.545 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.350 | 8.552 | 17.170 | 90.00 | 95.23 | 90.00 | -67723.382 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21 (4) | 6.484 | 8.788 | 17.381 | 90.00 | 94.68 | 90.00 | -665.417 eV | 1.28% | 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.