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) | 7.412 | 10.829 | 11.187 | 65.03 | 76.57 | 78.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.066 | 10.358 | 10.846 | 68.55 | 86.70 | 77.33 | -485.386 eV | 3.42% | Download CIF |
| MACE-OFF | P-1 (2) | 7.351 | 10.680 | 11.090 | 65.11 | 76.74 | 79.00 | -83664.234 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 7.459 | 10.832 | 11.263 | 65.00 | 76.51 | 78.75 | -483.714 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.727 | 10.210 | 10.604 | 65.18 | 74.86 | 73.50 | -485.080 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.727 | 10.461 | 10.824 | 65.59 | 75.02 | 75.05 | -83664.066 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.001 | 10.536 | 11.174 | 64.48 | 74.17 | 73.19 | -483.621 eV | 2.60% | 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.