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 | P1 (1) | 7.209 | 8.081 | 20.594 | 81.10 | 84.52 | 84.48 | - | - | Download CIF |
| MACE | P1 (1) | 7.034 | 8.194 | 19.740 | 79.33 | 85.37 | 84.43 | -791.417 eV | 1.58% | Download CIF |
| MACE-OFF | P1 (1) | 7.089 | 7.918 | 20.335 | 80.89 | 85.14 | 84.50 | -87213.565 kJ/mol | 0.90% | Download CIF |
| UMA Best | P1 (1) | 7.213 | 8.085 | 20.608 | 81.10 | 84.54 | 84.48 | -787.942 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 6.903 | 8.391 | 19.496 | 101.60 | 90.24 | 96.43 | -791.474 eV | 5.77% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.098 | 7.924 | 20.282 | 81.25 | 85.07 | 83.85 | -87213.528 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P1 (1) | 7.216 | 8.084 | 20.490 | 81.46 | 84.65 | 83.49 | -787.895 eV | 0.24% | 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.