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) | 7.720 | 12.226 | 12.585 | 106.63 | 106.57 | 92.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.704 | 12.241 | 12.545 | 106.87 | 106.65 | 92.26 | -718.633 eV | 0.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.619 | 12.020 | 12.306 | 106.68 | 105.53 | 92.72 | -89195.231 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 7.725 | 12.238 | 12.592 | 106.62 | 106.56 | 92.40 | -715.971 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.734 | 12.221 | 12.392 | 106.65 | 107.47 | 92.01 | -718.600 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.645 | 12.052 | 12.164 | 106.47 | 105.33 | 93.07 | -89195.218 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.735 | 12.228 | 12.581 | 106.53 | 106.72 | 92.42 | -715.937 eV | 0.06% | 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.