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) | 15.061 | 8.443 | 24.188 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.966 | 8.420 | 23.865 | 90.00 | 90.00 | 90.00 | -2022.235 eV | 0.37% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.777 | 8.355 | 24.004 | 90.00 | 90.00 | 90.00 | -272953.697 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pna21 (33) | 15.001 | 8.414 | 24.102 | 90.00 | 90.00 | 90.00 | -2013.565 eV | 0.18% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.846 | 8.478 | 23.687 | 90.00 | 90.00 | 90.00 | -2022.217 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.687 | 8.379 | 23.809 | 90.00 | 90.00 | 90.00 | -272953.703 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.787 | 8.400 | 23.995 | 90.00 | 90.00 | 90.00 | -2013.724 eV | 0.52% | 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.