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) | 13.448 | 10.026 | 15.322 | 90.00 | 122.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.444 | 10.026 | 15.306 | 90.00 | 122.45 | 90.00 | -1182.808 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 13.302 | 9.836 | 14.986 | 90.00 | 123.13 | 90.00 | -127616.842 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 13.453 | 10.031 | 15.322 | 90.00 | 122.49 | 90.00 | -1179.911 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.314 | 9.620 | 16.142 | 90.00 | 122.60 | 90.00 | -1182.375 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.768 | 9.378 | 15.733 | 90.00 | 120.20 | 90.00 | -127616.519 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.020 | 9.516 | 16.278 | 90.00 | 121.39 | 90.00 | -1179.561 eV | 2.52% | 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.