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) | 7.184 | 18.417 | 12.524 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.405 | 18.033 | 11.804 | 90.00 | 98.18 | 90.00 | -1099.532 eV | 2.09% | Download CIF |
| MACE-OFF | P21/c (14) | 7.248 | 18.381 | 11.764 | 90.00 | 96.01 | 90.00 | -136410.726 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 7.203 | 18.453 | 12.547 | 90.00 | 101.25 | 90.00 | -1097.768 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.696 | 18.159 | 13.938 | 90.00 | 120.58 | 90.00 | -1098.348 eV | 5.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.164 | 18.690 | 13.583 | 90.00 | 117.51 | 90.00 | -136409.235 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.069 | 18.706 | 13.532 | 90.00 | 110.35 | 90.00 | -1097.396 eV | 2.72% | 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.