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) | 10.430 | 9.991 | 9.574 | 90.00 | 99.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.387 | 9.560 | 9.440 | 90.00 | 94.38 | 90.00 | -619.640 eV | 3.10% | Download CIF |
| MACE-OFF | P21/c (14) | 9.823 | 9.493 | 9.675 | 90.00 | 99.55 | 90.00 | -74515.204 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 10.456 | 9.946 | 9.596 | 90.00 | 99.90 | 90.00 | -616.905 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.320 | 9.553 | 9.440 | 90.00 | 93.23 | 90.00 | -619.680 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.418 | 9.591 | 9.584 | 90.00 | 94.33 | 90.00 | -74515.250 kJ/mol | 2.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.665 | 9.991 | 9.482 | 90.00 | 93.51 | 90.00 | -616.808 eV | 1.94% | 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.