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 | P212121 (19) | 6.679 | 8.238 | 14.510 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.220 | 8.131 | 14.162 | 90.00 | 90.00 | 90.00 | -492.641 eV | 1.76% | Download CIF |
| MACE-OFF | P212121 (19) | 6.619 | 7.922 | 14.125 | 90.00 | 90.00 | 90.00 | -75892.280 kJ/mol | 1.23% | Download CIF |
| UMA Best | P212121 (19) | 6.727 | 8.295 | 14.630 | 90.00 | 90.00 | 90.00 | -491.518 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.936 | 7.452 | 13.460 | 90.00 | 90.00 | 90.00 | -492.905 eV | 3.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.731 | 7.702 | 14.707 | 90.00 | 90.00 | 90.00 | -75891.647 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.757 | 8.342 | 14.830 | 90.00 | 90.00 | 90.00 | -491.434 eV | 0.77% | 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.