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) | 8.422 | 16.585 | 14.501 | 90.00 | 102.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.017 | 16.544 | 13.720 | 90.00 | 103.38 | 90.00 | -1277.746 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.284 | 16.295 | 13.957 | 90.00 | 103.62 | 90.00 | -145541.603 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 8.431 | 16.582 | 14.280 | 90.00 | 102.38 | 90.00 | -1274.281 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.038 | 16.496 | 13.746 | 90.00 | 103.85 | 90.00 | -1277.742 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.309 | 16.151 | 14.001 | 90.00 | 104.01 | 90.00 | -145541.598 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.447 | 16.193 | 14.445 | 90.00 | 104.05 | 90.00 | -1274.058 eV | 0.63% | 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.