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) | 8.006 | 15.127 | 14.457 | 90.00 | 117.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.963 | 14.321 | 15.079 | 90.00 | 118.13 | 90.00 | -1002.158 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.864 | 15.115 | 14.195 | 90.00 | 115.73 | 90.00 | -148260.503 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 8.008 | 15.133 | 14.459 | 90.00 | 117.53 | 90.00 | -996.988 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.938 | 14.311 | 15.155 | 90.00 | 118.14 | 90.00 | -1002.181 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.807 | 14.718 | 14.403 | 90.00 | 114.85 | 90.00 | -148260.462 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.331 | 14.873 | 14.763 | 90.00 | 117.63 | 90.00 | -996.923 eV | 1.32% | 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.