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) | 6.525 | 21.429 | 10.820 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.223 | 22.882 | 10.452 | 90.00 | 90.00 | 90.00 | -1084.132 eV | 2.47% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.427 | 21.054 | 10.738 | 90.00 | 90.00 | 90.00 | -136713.477 kJ/mol | 0.67% | Download CIF |
| UMA Best | Pna21 (33) | 6.537 | 21.599 | 10.849 | 90.00 | 90.00 | 90.00 | -1078.905 eV | 0.21% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.200 | 22.911 | 10.494 | 90.00 | 90.00 | 90.00 | -1084.132 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.398 | 20.497 | 10.839 | 90.00 | 90.00 | 90.00 | -136713.509 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pna21 (33) | 6.590 | 21.040 | 11.017 | 90.00 | 90.00 | 90.00 | -1078.886 eV | 0.77% | 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.