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) | 6.218 | 7.664 | 27.354 | 90.00 | 100.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.414 | 7.374 | 26.240 | 90.00 | 100.38 | 90.00 | -890.506 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 6.071 | 7.388 | 27.278 | 90.00 | 101.35 | 90.00 | -101406.389 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 6.145 | 7.552 | 27.414 | 90.00 | 100.78 | 90.00 | -887.660 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.432 | 7.303 | 26.386 | 90.00 | 99.80 | 90.00 | -890.521 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.186 | 7.248 | 27.450 | 90.00 | 101.13 | 90.00 | -101406.333 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.235 | 7.418 | 27.565 | 90.00 | 101.05 | 90.00 | -887.633 eV | 0.75% | 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.