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) | 7.180 | 8.577 | 23.349 | 90.00 | 97.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.223 | 8.427 | 23.022 | 90.00 | 98.06 | 90.00 | -1035.611 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.139 | 8.372 | 23.132 | 90.00 | 96.74 | 90.00 | -118427.958 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 7.180 | 8.580 | 23.359 | 90.00 | 97.61 | 90.00 | -1031.202 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.230 | 8.469 | 22.752 | 90.00 | 95.67 | 90.00 | -1035.585 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.168 | 8.389 | 22.807 | 90.00 | 94.51 | 90.00 | -118427.956 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.215 | 8.574 | 23.015 | 90.00 | 95.74 | 90.00 | -1031.200 eV | 0.50% | 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.