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) | 8.700 | 11.397 | 16.296 | 90.00 | 119.73 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.700 | 11.397 | 16.296 | 90.00 | 119.73 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.450 | 11.080 | 16.115 | 90.00 | 117.42 | 90.00 | -161177.877 kJ/mol | 1.34% | Download CIF |
| UMA | P21/c (14) | 8.703 | 11.396 | 16.297 | 90.00 | 119.73 | 90.00 | -816.361 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.700 | 11.397 | 16.296 | 90.00 | 119.73 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.661 | 10.659 | 16.057 | 90.00 | 117.38 | 90.00 | -161177.865 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.106 | 10.890 | 16.346 | 90.00 | 121.16 | 90.00 | -816.307 eV | 1.70% | 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.