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 | P21212 (18) | 9.443 | 21.991 | 6.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 8.706 | 21.145 | 6.532 | 90.00 | 90.00 | 90.00 | -812.297 eV | 2.37% | Download CIF |
| MACE-OFF | P21212 (18) | 9.353 | 21.883 | 6.141 | 90.00 | 90.00 | 90.00 | -111597.790 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21212 (18) | 9.421 | 22.015 | 6.352 | 90.00 | 90.00 | 90.00 | -805.461 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 6.537 | 8.639 | 21.127 | 90.00 | 90.88 | 90.00 | -812.349 eV | 53.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.096 | 9.263 | 21.620 | 90.00 | 92.83 | 90.00 | -111597.771 kJ/mol | 55.72% | Download CIF |
| GAFF+UMA | P21 (4) | 6.214 | 9.493 | 21.750 | 90.00 | 93.24 | 90.00 | -805.319 eV | 55.71% | 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.