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) | 10.994 | 12.987 | 7.024 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.986 | 12.672 | 6.923 | 90.00 | 90.00 | 90.00 | -685.340 eV | 0.66% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.607 | 12.385 | 6.529 | 90.00 | 90.00 | 90.00 | -77952.136 kJ/mol | 2.53% | Download CIF |
| UMA Best | Pna21 (33) | 11.012 | 12.944 | 6.998 | 90.00 | 90.00 | 90.00 | -681.416 eV | 0.14% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.021 | 12.610 | 6.954 | 90.00 | 90.00 | 90.00 | -685.217 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.836 | 12.598 | 6.886 | 90.00 | 90.00 | 90.00 | -78793.568 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.078 | 12.899 | 6.918 | 90.00 | 90.00 | 90.00 | -681.397 eV | 0.49% | 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.