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 | Pna21 (33) | 19.104 | 10.799 | 5.419 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 18.949 | 10.597 | 5.339 | 90.00 | 90.00 | 90.00 | -762.354 eV | 0.69% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.154 | 10.506 | 5.330 | 90.00 | 90.00 | 90.00 | -111396.619 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pna21 (33) | 19.230 | 10.862 | 5.454 | 90.00 | 90.00 | 90.00 | -757.508 eV | 0.31% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.997 | 10.625 | 5.320 | 90.00 | 90.00 | 90.00 | -762.277 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.166 | 12.219 | 4.861 | 90.00 | 90.00 | 90.00 | -111396.589 kJ/mol | 3.96% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.095 | 12.491 | 4.910 | 90.00 | 90.00 | 90.00 | -757.238 eV | 4.19% | 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.