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) | 8.710 | 9.209 | 10.336 | 65.25 | 88.53 | 83.86 | - | - | Download CIF |
| MACE | P-1 (2) | 8.376 | 8.810 | 9.638 | 66.98 | 89.99 | 84.94 | -463.554 eV | 2.88% | Download CIF |
| MACE-OFF | P-1 (2) | 8.392 | 8.863 | 10.150 | 66.03 | 88.44 | 82.29 | -52655.146 kJ/mol | 1.76% | Download CIF |
| UMA Best | P-1 (2) | 8.709 | 9.211 | 10.337 | 65.27 | 88.52 | 83.85 | -460.097 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.295 | 8.819 | 9.585 | 112.66 | 91.00 | 94.81 | -463.535 eV | 8.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.335 | 8.959 | 9.858 | 69.35 | 89.25 | 80.51 | -52655.101 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.535 | 9.121 | 9.943 | 69.69 | 89.93 | 80.61 | -460.020 eV | 1.97% | 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.