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) | 9.507 | 10.048 | 18.528 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.187 | 9.339 | 19.157 | 90.00 | 90.00 | 90.00 | -1293.371 eV | 2.30% | Download CIF |
| MACE-OFF | P212121 (19) | 9.362 | 10.044 | 17.841 | 90.00 | 90.00 | 90.00 | -113294.441 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 9.478 | 10.024 | 18.476 | 90.00 | 90.00 | 90.00 | -1290.105 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.156 | 9.414 | 19.023 | 90.00 | 90.00 | 90.00 | -1293.329 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.412 | 10.006 | 17.856 | 90.00 | 90.00 | 90.00 | -113294.416 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.456 | 10.006 | 18.323 | 90.00 | 90.00 | 90.00 | -1290.083 eV | 0.34% | 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.