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) | 6.178 | 18.806 | 18.427 | 90.00 | 101.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.853 | 18.361 | 18.263 | 90.00 | 99.41 | 90.00 | -1364.455 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 5.936 | 17.906 | 18.042 | 90.00 | 100.65 | 90.00 | -137727.065 kJ/mol | 1.89% | Download CIF |
| UMA Best | P21/c (14) | 6.101 | 18.604 | 18.358 | 90.00 | 100.97 | 90.00 | -1360.275 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.853 | 17.043 | 19.853 | 90.00 | 91.29 | 90.00 | -1364.251 eV | 4.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.886 | 17.135 | 19.421 | 90.00 | 90.21 | 90.00 | -137726.201 kJ/mol | 4.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.998 | 17.944 | 19.281 | 90.00 | 92.30 | 90.00 | -1359.914 eV | 2.89% | 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.