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) | 7.545 | 8.697 | 12.406 | 90.00 | 96.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.674 | 9.740 | 7.293 | 90.00 | 100.83 | 90.00 | -568.410 eV | 18.41% | Download CIF |
| MACE-OFF | P21/c (14) | 12.363 | 8.528 | 7.075 | 90.00 | 97.03 | 90.00 | -72073.201 kJ/mol | 18.20% | Download CIF |
| UMA Best | P21/c (14) | 12.428 | 8.712 | 7.551 | 90.00 | 96.27 | 90.00 | -561.233 eV | 17.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.289 | 8.998 | 7.361 | 90.00 | 105.90 | 90.00 | -568.108 eV | 18.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.314 | 8.568 | 7.280 | 90.00 | 96.45 | 90.00 | -72072.997 kJ/mol | 17.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.392 | 8.802 | 7.635 | 90.00 | 96.60 | 90.00 | -561.183 eV | 17.35% | 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.