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 | P-1 (2) | 9.378 | 10.080 | 20.811 | 88.15 | 84.67 | 65.43 | - | - | Download CIF |
| MACE | P-1 (2) | 9.480 | 10.105 | 20.770 | 87.48 | 85.01 | 65.33 | -1215.652 eV | 0.36% | Download CIF |
| MACE-OFF | P-1 (2) | 9.284 | 9.948 | 20.546 | 88.38 | 84.90 | 65.47 | -130361.981 kJ/mol | 0.65% | Download CIF |
| UMA Best | P-1 (2) | 9.381 | 10.083 | 20.823 | 88.15 | 84.67 | 65.42 | -1212.107 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.648 | 10.082 | 20.650 | 85.85 | 85.97 | 64.66 | -1215.695 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.380 | 9.885 | 20.464 | 88.65 | 84.16 | 64.07 | -130361.924 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.587 | 10.028 | 20.874 | 87.82 | 84.09 | 63.22 | -1212.027 eV | 0.80% | 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.