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) | 7.954 | 8.226 | 21.342 | 90.00 | 96.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.131 | 8.072 | 20.460 | 90.00 | 90.92 | 90.00 | -916.704 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.544 | 8.144 | 20.996 | 90.00 | 95.89 | 90.00 | -107868.923 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 7.954 | 8.228 | 21.357 | 90.00 | 96.10 | 90.00 | -913.199 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.145 | 8.074 | 20.414 | 90.00 | 90.88 | 90.00 | -916.704 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.625 | 8.121 | 20.885 | 90.00 | 96.38 | 90.00 | -107868.869 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.966 | 8.100 | 21.195 | 90.00 | 96.94 | 90.00 | -913.143 eV | 0.47% | 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.