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) | 7.935 | 8.299 | 14.449 | 90.79 | 97.94 | 112.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.699 | 7.900 | 14.349 | 90.60 | 96.41 | 111.48 | -545.523 eV | 1.62% | Download CIF |
| MACE-OFF | P-1 (2) | 7.891 | 7.917 | 14.148 | 90.14 | 97.86 | 112.92 | -63463.347 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 7.943 | 8.301 | 14.466 | 90.83 | 97.94 | 112.01 | -543.389 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.612 | 7.719 | 15.156 | 82.88 | 84.99 | 64.21 | -545.522 eV | 9.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.799 | 7.875 | 14.635 | 81.43 | 87.02 | 63.12 | -63463.315 kJ/mol | 7.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.989 | 8.003 | 14.758 | 81.37 | 87.36 | 63.69 | -543.373 eV | 7.39% | 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.