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) | 16.187 | 7.342 | 19.205 | 90.00 | 123.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.555 | 7.264 | 19.183 | 90.00 | 124.03 | 90.00 | -1310.551 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 15.713 | 7.083 | 18.588 | 90.00 | 123.67 | 90.00 | -131270.510 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 16.110 | 7.298 | 19.069 | 90.00 | 124.04 | 90.00 | -1305.182 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.560 | 7.257 | 19.230 | 90.00 | 124.20 | 90.00 | -1310.558 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.782 | 7.120 | 18.584 | 90.00 | 124.34 | 90.00 | -131270.482 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.088 | 7.260 | 18.878 | 90.00 | 124.26 | 90.00 | -1305.186 eV | 0.60% | 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.