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) | 13.841 | 12.145 | 20.599 | 90.00 | 124.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.642 | 11.596 | 20.743 | 90.00 | 123.38 | 90.00 | -1867.750 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 13.538 | 11.794 | 20.145 | 90.00 | 124.75 | 90.00 | -199186.037 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 13.870 | 12.088 | 20.387 | 90.00 | 124.33 | 90.00 | -1863.523 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.076 | 9.544 | 23.755 | 90.00 | 120.57 | 90.00 | -1863.868 eV | 7.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.797 | 8.949 | 23.302 | 90.00 | 120.71 | 90.00 | -199181.870 kJ/mol | 9.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.738 | 9.415 | 24.026 | 90.00 | 122.06 | 90.00 | -1859.674 eV | 9.01% | 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.