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) | 8.826 | 15.201 | 12.947 | 90.00 | 93.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.608 | 15.381 | 12.891 | 90.00 | 93.42 | 90.00 | -1176.450 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 8.585 | 15.171 | 12.798 | 90.00 | 94.98 | 90.00 | -137109.074 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 8.804 | 15.336 | 12.870 | 90.00 | 94.17 | 90.00 | -1172.853 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.383 | 15.589 | 13.056 | 90.00 | 93.33 | 90.00 | -1176.434 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.374 | 15.023 | 12.977 | 90.00 | 95.34 | 90.00 | -137109.275 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.463 | 15.657 | 13.142 | 90.00 | 94.81 | 90.00 | -1172.738 eV | 1.53% | 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.