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) | 13.434 | 22.694 | 5.744 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.295 | 22.667 | 5.647 | 90.00 | 90.00 | 90.00 | -1183.051 eV | 0.47% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.429 | 22.650 | 5.735 | 90.00 | 90.00 | 90.00 | -136651.491 kJ/mol | 0.06% | Download CIF |
| UMA Best | Pna21 (33) | 13.411 | 22.699 | 5.740 | 90.00 | 90.00 | 90.00 | -1176.097 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.172 | 23.089 | 5.639 | 90.00 | 90.00 | 90.00 | -1182.787 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.336 | 22.770 | 5.651 | 90.00 | 90.00 | 90.00 | -136651.405 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.266 | 22.914 | 5.704 | 90.00 | 90.00 | 90.00 | -1176.019 eV | 0.49% | 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.