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) | 7.425 | 13.615 | 10.359 | 90.00 | 97.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.982 | 12.224 | 10.841 | 90.00 | 98.72 | 90.00 | -692.248 eV | 3.57% | Download CIF |
| MACE-OFF | P21/c (14) | 7.237 | 13.028 | 10.356 | 90.00 | 99.09 | 90.00 | -88316.634 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.382 | 13.587 | 10.353 | 90.00 | 97.90 | 90.00 | -690.361 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.253 | 11.787 | 11.630 | 90.00 | 96.88 | 90.00 | -692.023 eV | 4.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.323 | 12.889 | 10.369 | 90.00 | 98.39 | 90.00 | -88316.545 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.371 | 13.260 | 10.567 | 90.00 | 98.03 | 90.00 | -690.229 eV | 0.93% | 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.