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 | P21/c (14) | 14.717 | 9.020 | 13.362 | 90.00 | 105.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.350 | 8.842 | 12.308 | 90.00 | 98.24 | 90.00 | -1088.085 eV | 2.70% | Download CIF |
| MACE-OFF | P21/c (14) | 14.600 | 8.955 | 13.018 | 90.00 | 104.39 | 90.00 | -132667.230 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 14.711 | 9.007 | 13.239 | 90.00 | 104.95 | 90.00 | -1085.010 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.347 | 8.843 | 12.308 | 90.00 | 98.23 | 90.00 | -1088.086 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.551 | 8.928 | 12.816 | 90.00 | 103.68 | 90.00 | -132667.283 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.637 | 8.990 | 13.179 | 90.00 | 103.12 | 90.00 | -1084.977 eV | 0.56% | 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.