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 | Pbca (61) | 9.452 | 9.663 | 25.501 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.452 | 9.663 | 25.501 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 9.080 | 9.400 | 25.466 | 90.00 | 90.00 | 90.00 | -146545.375 kJ/mol | 1.13% | Download CIF |
| UMA | Pbca (61) | 9.368 | 9.611 | 25.891 | 90.00 | 90.00 | 90.00 | -1548.471 eV | 0.49% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.419 | 9.520 | 25.415 | 90.00 | 90.00 | 90.00 | -1551.226 eV | 0.36% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.264 | 9.412 | 25.321 | 90.00 | 90.00 | 90.00 | -146545.325 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.386 | 9.666 | 25.666 | 90.00 | 90.00 | 90.00 | -1548.551 eV | 0.23% | 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.