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) | 8.350 | 13.491 | 8.546 | 90.00 | 111.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.367 | 12.992 | 8.652 | 90.00 | 114.95 | 90.00 | -591.662 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 8.243 | 13.167 | 8.387 | 90.00 | 109.67 | 90.00 | -70333.673 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 8.333 | 13.568 | 8.653 | 90.00 | 111.11 | 90.00 | -589.170 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.920 | 13.307 | 8.881 | 90.00 | 114.46 | 90.00 | -591.569 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.839 | 13.457 | 8.611 | 90.00 | 110.86 | 90.00 | -70333.647 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.399 | 13.465 | 8.751 | 90.00 | 111.88 | 90.00 | -589.208 eV | 0.54% | 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.