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) | 5.736 | 14.693 | 13.112 | 90.00 | 98.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.717 | 14.645 | 13.073 | 90.00 | 99.04 | 90.00 | -763.176 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 5.604 | 14.212 | 13.412 | 90.00 | 99.41 | 90.00 | -91117.774 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 5.751 | 14.747 | 13.152 | 90.00 | 98.90 | 90.00 | -760.427 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.718 | 15.949 | 11.900 | 90.00 | 93.85 | 90.00 | -763.143 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.806 | 14.936 | 12.466 | 90.00 | 96.00 | 90.00 | -91117.653 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.813 | 15.378 | 12.537 | 90.00 | 97.23 | 90.00 | -760.366 eV | 1.89% | 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.