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) | 5.922 | 11.278 | 12.704 | 106.14 | 92.99 | 92.28 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.922 | 11.278 | 12.704 | 106.14 | 92.99 | 92.28 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.025 | 10.663 | 13.127 | 104.93 | 92.62 | 93.55 | -105541.318 kJ/mol | 2.02% | Download CIF |
| UMA | P-1 (2) | 6.126 | 11.541 | 13.011 | 105.88 | 93.16 | 92.19 | -449.367 eV | 1.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.922 | 11.278 | 12.704 | 106.14 | 92.99 | 92.28 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.116 | 10.867 | 12.664 | 75.63 | 82.25 | 87.47 | -105541.275 kJ/mol | 5.47% | Download CIF |
| GAFF+UMA | P1 (1) | 6.151 | 11.540 | 12.905 | 105.54 | 93.63 | 92.14 | -449.367 eV | 1.42% | 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.