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) | 8.871 | 9.552 | 10.351 | 64.63 | 69.84 | 81.11 | - | - | Download CIF |
| MACE | P-1 (2) | 8.733 | 9.073 | 10.252 | 114.37 | 103.33 | 98.70 | -498.872 eV | 10.59% | Download CIF |
| MACE-OFF | P-1 (2) | 8.671 | 9.353 | 10.175 | 64.48 | 70.57 | 81.67 | -57224.789 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 8.827 | 9.516 | 10.309 | 64.75 | 69.86 | 81.12 | -495.834 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.686 | 9.162 | 10.243 | 113.28 | 104.09 | 99.51 | -498.865 eV | 10.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.486 | 9.232 | 10.295 | 65.86 | 71.08 | 83.49 | -57224.795 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.625 | 9.538 | 10.605 | 64.69 | 68.54 | 82.74 | -495.744 eV | 1.17% | 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.