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) | 6.249 | 7.702 | 27.446 | 90.00 | 100.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.416 | 7.354 | 26.295 | 90.00 | 100.20 | 90.00 | -890.513 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 6.077 | 7.381 | 27.280 | 90.00 | 101.34 | 90.00 | -101406.388 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 6.142 | 7.547 | 27.453 | 90.00 | 100.79 | 90.00 | -887.661 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.437 | 7.299 | 26.372 | 90.00 | 99.79 | 90.00 | -890.523 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.186 | 7.248 | 27.450 | 90.00 | 101.13 | 90.00 | -101406.333 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.235 | 7.418 | 27.565 | 90.00 | 101.05 | 90.00 | -887.633 eV | 0.76% | 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.