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 | C2/c (15) | 33.550 | 4.720 | 31.110 | 90.00 | 97.83 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 33.077 | 4.651 | 31.090 | 90.00 | 98.47 | 90.00 | -3223.399 eV | 0.55% | Download CIF |
| MACE-OFF | C2/c (15) | 32.978 | 4.646 | 30.582 | 90.00 | 97.67 | 90.00 | -356296.068 kJ/mol | 0.84% | Download CIF |
| UMA Best | C2/c (15) | 33.549 | 4.720 | 31.111 | 90.00 | 97.84 | 90.00 | -3209.423 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.745 | 4.532 | 32.006 | 90.00 | 99.30 | 90.00 | -3223.558 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 33.156 | 4.586 | 30.450 | 90.00 | 97.68 | 90.00 | -356296.108 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.671 | 4.582 | 32.066 | 90.00 | 99.10 | 90.00 | -3209.232 eV | 1.55% | 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.