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) | 5.493 | 10.306 | 16.166 | 106.50 | 98.55 | 96.81 | - | - | Download CIF |
| MACE | P-1 (2) | 5.472 | 10.140 | 15.874 | 106.88 | 96.80 | 95.09 | -586.767 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 5.211 | 10.285 | 15.447 | 107.00 | 93.89 | 98.53 | -57337.056 kJ/mol | 2.27% | Download CIF |
| UMA Best | P-1 (2) | 5.496 | 10.310 | 16.183 | 106.54 | 98.58 | 96.78 | -585.262 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.390 | 10.232 | 15.659 | 105.73 | 96.47 | 96.38 | -586.760 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.185 | 10.320 | 15.566 | 106.37 | 93.30 | 99.51 | -57337.039 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.287 | 10.530 | 15.843 | 107.14 | 93.88 | 99.06 | -585.231 eV | 2.02% | 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.