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) | 7.582 | 7.613 | 22.270 | 99.47 | 97.00 | 94.79 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.615 | 7.725 | 21.770 | 98.36 | 97.35 | 97.96 | -834.963 eV | 1.12% | Download CIF |
| MACE-OFF | P-1 (2) | 7.235 | 7.514 | 21.524 | 99.81 | 96.23 | 96.04 | -91356.013 kJ/mol | 1.76% | Download CIF |
| UMA | P-1 (2) | 7.520 | 7.536 | 22.107 | 80.74 | 80.50 | 85.26 | -833.037 eV | 4.57% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.711 | 7.735 | 21.602 | 97.02 | 100.06 | 98.75 | -834.937 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.294 | 7.617 | 21.157 | 99.81 | 94.38 | 96.37 | -91355.930 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.523 | 7.679 | 21.551 | 80.13 | 82.54 | 84.02 | -832.924 eV | 4.94% | 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.