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) | 18.982 | 6.664 | 14.870 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 18.579 | 6.517 | 14.521 | 90.00 | 90.00 | 90.00 | -1240.544 eV | 1.11% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.480 | 6.621 | 15.139 | 90.00 | 90.00 | 90.00 | -173189.498 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pna21 (33) | 19.021 | 6.679 | 14.894 | 90.00 | 90.00 | 90.00 | -1231.673 eV | 0.10% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.469 | 6.504 | 14.542 | 90.00 | 90.00 | 90.00 | -1240.546 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.494 | 6.601 | 15.168 | 90.00 | 90.00 | 90.00 | -173189.484 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.655 | 6.761 | 15.252 | 90.00 | 90.00 | 90.00 | -1231.411 eV | 0.96% | 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.