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 (4) | 8.064 | 13.729 | 12.904 | 90.00 | 90.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.036 | 13.513 | 12.490 | 90.00 | 91.71 | 90.00 | -918.197 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 7.989 | 13.393 | 12.688 | 90.00 | 91.04 | 90.00 | -114209.974 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 8.067 | 13.726 | 12.914 | 90.00 | 90.06 | 90.00 | -915.455 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.033 | 13.483 | 12.452 | 90.00 | 92.18 | 90.00 | -918.202 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.985 | 13.345 | 12.592 | 90.00 | 91.89 | 90.00 | -114209.997 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 8.110 | 13.540 | 12.861 | 90.00 | 90.57 | 90.00 | -915.344 eV | 0.43% | 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.