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) | 5.097 | 5.365 | 12.343 | 99.97 | 96.11 | 90.90 | - | - | Download CIF |
| MACE | P1 (1) | 5.047 | 5.278 | 12.256 | 99.64 | 95.94 | 90.83 | -230.460 eV | 0.60% | Download CIF |
| MACE-OFF | P1 (1) | 4.967 | 5.130 | 12.159 | 80.49 | 83.09 | 87.25 | -26397.555 kJ/mol | 4.75% | Download CIF |
| UMA Best | P1 (1) | 5.075 | 5.345 | 12.319 | 99.86 | 96.19 | 90.77 | -229.534 eV | 0.20% | Download CIF |
| GAFF+MACE | P1 (1) | 4.963 | 5.220 | 12.330 | 81.09 | 85.63 | 88.82 | -230.448 eV | 3.82% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.947 | 5.161 | 12.181 | 80.67 | 84.69 | 87.50 | -26397.541 kJ/mol | 4.50% | Download CIF |
| GAFF+UMA | P1 (1) | 5.014 | 5.299 | 12.461 | 80.48 | 85.87 | 89.18 | -229.523 eV | 3.55% | 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.