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) | 7.300 | 15.769 | 20.369 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.027 | 15.870 | 19.809 | 90.00 | 90.00 | 90.00 | -1438.695 eV | 1.19% | Download CIF |
| MACE-OFF | P212121 (19) | 7.169 | 15.347 | 19.655 | 90.00 | 90.00 | 90.00 | -189846.999 kJ/mol | 1.33% | Download CIF |
| UMA Best | P212121 (19) | 7.295 | 15.712 | 20.297 | 90.00 | 90.00 | 90.00 | -1432.892 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.140 | 15.385 | 19.937 | 90.00 | 90.00 | 90.00 | -1438.406 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.237 | 15.125 | 19.783 | 90.00 | 90.00 | 90.00 | -189847.167 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.429 | 15.301 | 19.992 | 90.00 | 90.00 | 90.00 | -1433.053 eV | 1.10% | 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.