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) | 8.034 | 9.615 | 26.890 | 96.09 | 94.92 | 114.56 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.075 | 9.669 | 27.165 | 96.64 | 94.26 | 114.36 | -1286.358 eV | 0.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.770 | 9.903 | 26.499 | 92.64 | 98.09 | 112.69 | -117161.644 kJ/mol | 2.08% | Download CIF |
| UMA | P-1 (2) | 7.973 | 10.014 | 27.127 | 81.06 | 84.13 | 66.86 | -1281.358 eV | 7.77% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.961 | 9.657 | 26.543 | 79.87 | 85.50 | 65.72 | -1285.899 eV | 7.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.984 | 9.515 | 26.587 | 96.37 | 94.67 | 114.30 | -117161.867 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.969 | 9.726 | 26.583 | 96.00 | 94.83 | 113.92 | -1281.651 eV | 0.59% | 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.