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 | C2 (5) | 21.574 | 4.558 | 17.039 | 90.00 | 104.24 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.273 | 4.219 | 17.021 | 90.00 | 102.13 | 90.00 | -1067.742 eV | 1.68% | Download CIF |
| MACE-OFF | C2 (5) | 21.437 | 4.306 | 16.841 | 90.00 | 104.63 | 90.00 | -134586.121 kJ/mol | 1.26% | Download CIF |
| UMA Best | C2 (5) | 21.489 | 4.455 | 17.011 | 90.00 | 104.15 | 90.00 | -1062.932 eV | 0.48% | Download CIF |
| GAFF+MACE | C2 (5) | 21.670 | 4.204 | 16.621 | 90.00 | 97.38 | 90.00 | -1067.530 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.021 | 4.258 | 16.220 | 90.00 | 99.71 | 90.00 | -134585.926 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | C2 (5) | 22.001 | 4.400 | 16.513 | 90.00 | 100.59 | 90.00 | -1062.731 eV | 1.76% | 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.