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) | 10.615 | 9.115 | 13.885 | 90.00 | 117.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.605 | 8.853 | 14.284 | 90.00 | 120.97 | 90.00 | -807.060 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 9.597 | 9.293 | 10.738 | 90.00 | 106.42 | 90.00 | -136278.227 kJ/mol | 6.76% | Download CIF |
| UMA | P21/c (14) | 10.668 | 9.144 | 13.945 | 90.00 | 117.77 | 90.00 | -803.094 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.517 | 9.052 | 13.910 | 90.00 | 121.67 | 90.00 | -806.886 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.432 | 8.935 | 13.611 | 90.00 | 117.61 | 90.00 | -136907.024 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.667 | 9.144 | 13.890 | 90.00 | 117.34 | 90.00 | -803.055 eV | 0.19% | 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.