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) | 9.497 | 6.901 | 15.273 | 90.00 | 126.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.493 | 6.721 | 14.750 | 90.00 | 123.31 | 90.00 | -556.307 eV | 1.30% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.498 | 6.905 | 15.279 | 90.00 | 126.37 | 90.00 | -88655.350 kJ/mol | 0.02% | Download CIF |
| UMA | P21/c (14) | 9.533 | 6.915 | 15.354 | 90.00 | 126.34 | 90.00 | -554.351 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.569 | 6.669 | 14.735 | 90.00 | 122.82 | 90.00 | -556.315 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.970 | 6.770 | 14.990 | 90.00 | 127.13 | 90.00 | -88655.344 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.457 | 6.604 | 15.204 | 90.00 | 127.67 | 90.00 | -554.205 eV | 2.60% | 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.