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) | 11.718 | 14.078 | 13.761 | 90.00 | 94.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.574 | 13.814 | 13.570 | 90.00 | 94.02 | 90.00 | -1495.569 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 11.716 | 13.751 | 13.088 | 90.00 | 94.47 | 90.00 | -174039.112 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 11.656 | 14.054 | 13.701 | 90.00 | 93.93 | 90.00 | -1489.064 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.985 | 13.604 | 13.256 | 90.00 | 95.76 | 90.00 | -1495.551 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.981 | 13.589 | 13.027 | 90.00 | 95.53 | 90.00 | -174039.085 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.244 | 13.633 | 13.457 | 90.00 | 96.84 | 90.00 | -1488.790 eV | 1.88% | 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.