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 | P-1 (2) | 7.020 | 8.789 | 9.548 | 68.81 | 80.34 | 78.09 | - | - | Download CIF |
| MACE | P-1 (2) | 6.863 | 8.972 | 9.465 | 68.50 | 82.52 | 79.65 | -369.025 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 6.919 | 8.729 | 9.425 | 68.40 | 80.20 | 77.98 | -46638.862 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 7.024 | 8.797 | 9.554 | 68.82 | 80.34 | 78.02 | -367.460 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.598 | 9.439 | 9.721 | 65.49 | 83.00 | 78.49 | -369.057 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.763 | 8.863 | 9.674 | 63.73 | 82.23 | 76.88 | -46638.884 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.830 | 8.942 | 9.691 | 65.30 | 82.27 | 76.52 | -367.471 eV | 1.64% | 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.