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 | P212121 (19) | 7.455 | 8.472 | 28.615 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.019 | 8.329 | 27.380 | 90.00 | 90.00 | 90.00 | -1145.982 eV | 1.97% | Download CIF |
| MACE-OFF | P212121 (19) | 7.237 | 8.184 | 28.201 | 90.00 | 90.00 | 90.00 | -146946.949 kJ/mol | 1.29% | Download CIF |
| UMA Best | P212121 (19) | 7.424 | 8.471 | 28.701 | 90.00 | 90.00 | 90.00 | -1139.341 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.098 | 7.851 | 28.642 | 90.00 | 90.00 | 90.00 | -1144.438 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.106 | 8.041 | 29.038 | 90.00 | 90.00 | 90.00 | -146946.800 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.312 | 8.220 | 29.244 | 90.00 | 90.00 | 90.00 | -1138.937 eV | 1.18% | 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.