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) | 7.351 | 14.205 | 12.642 | 90.00 | 91.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.282 | 13.622 | 12.882 | 90.00 | 93.53 | 90.00 | -844.610 eV | 1.38% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.271 | 14.293 | 12.140 | 90.00 | 92.67 | 90.00 | -85586.524 kJ/mol | 1.09% | Download CIF |
| UMA | P21/c (14) | 7.131 | 14.443 | 12.900 | 90.00 | 92.74 | 90.00 | -844.538 eV | 1.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.730 | 14.714 | 13.156 | 90.00 | 92.81 | 90.00 | -844.262 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.403 | 15.442 | 12.366 | 90.00 | 94.01 | 90.00 | -85586.793 kJ/mol | 4.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.570 | 15.362 | 12.962 | 90.00 | 93.73 | 90.00 | -844.497 eV | 3.80% | 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.