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) | 20.475 | 14.245 | 7.371 | 90.00 | 99.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.503 | 14.784 | 7.242 | 90.00 | 96.87 | 90.00 | -1396.231 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 20.598 | 14.287 | 7.033 | 90.00 | 98.87 | 90.00 | -157718.349 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 20.481 | 14.248 | 7.373 | 90.00 | 99.33 | 90.00 | -1390.136 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.389 | 14.803 | 7.276 | 90.00 | 96.57 | 90.00 | -1396.249 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.222 | 13.991 | 7.405 | 90.00 | 99.63 | 90.00 | -157718.178 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.452 | 13.922 | 7.563 | 90.00 | 99.05 | 90.00 | -1389.979 eV | 0.86% | 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.