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) | 7.202 | 10.198 | 13.054 | 90.00 | 113.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.205 | 10.155 | 13.048 | 90.00 | 113.93 | 90.00 | -576.383 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.146 | 10.229 | 12.437 | 90.00 | 115.03 | 90.00 | -60426.859 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 7.212 | 10.183 | 13.060 | 90.00 | 113.91 | 90.00 | -575.247 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.052 | 10.108 | 13.316 | 90.00 | 114.84 | 90.00 | -576.328 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.814 | 10.156 | 13.390 | 90.00 | 116.08 | 90.00 | -60426.660 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.197 | 10.045 | 13.171 | 90.00 | 115.90 | 90.00 | -575.077 eV | 0.61% | 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.