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) | 7.620 | 7.264 | 13.815 | 90.00 | 90.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.709 | 7.300 | 13.298 | 90.00 | 90.44 | 90.00 | -523.314 eV | 0.94% | Download CIF |
| MACE-OFF Best | P21 (4) | 7.622 | 7.266 | 13.818 | 90.00 | 90.04 | 90.00 | -68076.525 kJ/mol | 0.02% | Download CIF |
| UMA | P21 (4) | 7.664 | 7.284 | 13.818 | 90.00 | 90.20 | 90.00 | -521.399 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 8.124 | 7.166 | 13.683 | 90.00 | 101.96 | 90.00 | -523.137 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.606 | 7.399 | 14.091 | 90.00 | 103.99 | 90.00 | -68076.408 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21 (4) | 8.167 | 7.306 | 13.977 | 90.00 | 106.21 | 90.00 | -521.197 eV | 2.98% | 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.