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 | Pbca (61) | 10.011 | 16.373 | 13.217 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.921 | 14.999 | 12.522 | 90.00 | 90.00 | 90.00 | -1508.336 eV | 3.79% | Download CIF |
| MACE-OFF | Pbca (61) | 9.195 | 16.957 | 13.252 | 90.00 | 90.00 | 90.00 | -177643.750 kJ/mol | 2.00% | Download CIF |
| UMA | Pbca (61) | 10.103 | 16.037 | 13.289 | 90.00 | 90.00 | 90.00 | -1501.278 eV | 0.59% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.745 | 15.236 | 12.570 | 90.00 | 90.00 | 90.00 | -1508.241 eV | 3.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.499 | 18.352 | 12.923 | 90.00 | 90.00 | 90.00 | -177643.932 kJ/mol | 4.90% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 10.088 | 16.387 | 13.040 | 90.00 | 90.00 | 90.00 | -1501.254 eV | 0.37% | 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.