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/c (14) | 13.652 | 12.610 | 7.453 | 90.00 | 98.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.513 | 12.405 | 7.401 | 90.00 | 98.46 | 90.00 | -865.803 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 12.240 | 13.829 | 6.237 | 90.00 | 92.78 | 90.00 | -90491.351 kJ/mol | 6.54% | Download CIF |
| UMA Best | P21/c (14) | 13.485 | 12.543 | 7.374 | 90.00 | 97.25 | 90.00 | -863.121 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.536 | 12.377 | 7.395 | 90.00 | 98.43 | 90.00 | -865.814 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.477 | 12.474 | 7.237 | 90.00 | 97.59 | 90.00 | -91485.471 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.492 | 12.502 | 7.394 | 90.00 | 96.86 | 90.00 | -863.092 eV | 0.58% | 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.