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 | P-1 (2) | 8.374 | 10.173 | 13.534 | 73.02 | 75.09 | 74.34 | - | - | Download CIF |
| MACE | P-1 (2) | 8.108 | 10.042 | 13.440 | 72.19 | 74.78 | 74.13 | -688.657 eV | 0.98% | Download CIF |
| MACE-OFF | P-1 (2) | 8.123 | 9.906 | 13.188 | 74.55 | 74.86 | 74.83 | -70856.473 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 8.353 | 10.147 | 13.499 | 73.05 | 75.07 | 74.32 | -685.449 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.813 | 9.860 | 13.946 | 73.03 | 74.75 | 75.64 | -688.676 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.040 | 9.794 | 13.368 | 75.57 | 73.77 | 74.87 | -70856.460 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.215 | 10.040 | 13.525 | 74.85 | 73.73 | 74.19 | -685.452 eV | 0.86% | 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.