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 | P21/c (14) | 26.797 | 8.992 | 11.398 | 90.00 | 102.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 25.007 | 8.768 | 11.020 | 90.00 | 102.38 | 90.00 | -1797.189 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 25.772 | 8.639 | 10.991 | 90.00 | 102.19 | 90.00 | -171748.988 kJ/mol | 1.89% | Download CIF |
| UMA Best | P21/c (14) | 26.603 | 8.908 | 11.182 | 90.00 | 102.07 | 90.00 | -1787.173 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 25.017 | 8.771 | 11.020 | 90.00 | 102.43 | 90.00 | -1797.182 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 25.743 | 8.723 | 10.974 | 90.00 | 102.18 | 90.00 | -171748.870 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 26.280 | 8.903 | 11.221 | 90.00 | 102.13 | 90.00 | -1787.006 eV | 0.75% | 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.