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) | 8.423 | 10.577 | 17.970 | 90.00 | 90.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.253 | 9.530 | 19.444 | 90.00 | 96.70 | 90.00 | -1038.320 eV | 3.92% | Download CIF |
| MACE-OFF | P21/c (14) | 8.526 | 10.469 | 17.059 | 90.00 | 90.57 | 90.00 | -117768.065 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 8.390 | 10.564 | 17.977 | 90.00 | 90.80 | 90.00 | -1035.600 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.133 | 9.572 | 19.502 | 90.00 | 96.29 | 90.00 | -1038.306 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.369 | 10.597 | 17.218 | 90.00 | 95.20 | 90.00 | -117767.985 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.393 | 10.601 | 17.480 | 90.00 | 93.23 | 90.00 | -1035.724 eV | 0.80% | 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.