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) | 10.941 | 14.545 | 19.512 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.835 | 14.534 | 19.158 | 90.00 | 90.00 | 90.00 | -1984.001 eV | 0.48% | Download CIF |
| MACE-OFF | P212121 (19) | 10.808 | 14.370 | 19.293 | 90.00 | 90.00 | 90.00 | -197637.704 kJ/mol | 0.59% | Download CIF |
| UMA Best | P212121 (19) | 10.944 | 14.549 | 19.515 | 90.00 | 90.00 | 90.00 | -1982.642 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.889 | 14.385 | 19.073 | 90.00 | 90.00 | 90.00 | -1983.680 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.881 | 14.338 | 19.290 | 90.00 | 90.00 | 90.00 | -197637.222 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.988 | 14.450 | 19.408 | 90.00 | 90.00 | 90.00 | -1982.233 eV | 0.27% | 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.