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) | 8.858 | 8.480 | 32.907 | 90.00 | 90.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.294 | 8.417 | 33.721 | 90.00 | 91.69 | 90.00 | -1639.082 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 8.509 | 8.466 | 32.366 | 90.00 | 90.62 | 90.00 | -190780.234 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 8.859 | 8.482 | 32.913 | 90.00 | 90.78 | 90.00 | -1633.341 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.785 | 8.309 | 36.060 | 90.00 | 90.60 | 90.00 | -1640.054 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.313 | 8.442 | 33.226 | 90.00 | 90.11 | 90.00 | -190780.218 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.570 | 8.437 | 33.614 | 90.00 | 90.23 | 90.00 | -1633.270 eV | 1.04% | 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.