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) | 14.315 | 19.086 | 7.563 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.469 | 18.751 | 7.725 | 90.00 | 90.00 | 90.00 | -1502.543 eV | 0.83% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 14.297 | 19.000 | 7.544 | 90.00 | 90.00 | 90.00 | -166020.128 kJ/mol | 0.14% | Download CIF |
| UMA | Pna21 (33) | 14.409 | 19.203 | 7.644 | 90.00 | 90.00 | 90.00 | -1496.247 eV | 0.39% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.354 | 18.807 | 7.739 | 90.00 | 90.00 | 90.00 | -1502.481 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.238 | 19.150 | 7.551 | 90.00 | 90.00 | 90.00 | -166019.879 kJ/mol | 0.17% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.342 | 19.338 | 7.646 | 90.00 | 90.00 | 90.00 | -1495.952 eV | 0.44% | 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.