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) | 6.225 | 17.885 | 12.157 | 90.00 | 92.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.971 | 17.604 | 11.612 | 90.00 | 94.53 | 90.00 | -892.899 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 6.168 | 17.319 | 11.980 | 90.00 | 92.72 | 90.00 | -105596.106 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 6.223 | 17.879 | 12.157 | 90.00 | 92.34 | 90.00 | -889.171 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.994 | 17.849 | 11.545 | 90.00 | 97.10 | 90.00 | -892.943 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.179 | 17.756 | 11.858 | 90.00 | 97.60 | 90.00 | -105595.918 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.228 | 17.797 | 12.127 | 90.00 | 93.60 | 90.00 | -888.903 eV | 0.25% | 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.