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) | 11.030 | 10.092 | 18.637 | 90.00 | 97.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.673 | 10.142 | 18.368 | 90.00 | 98.45 | 90.00 | -1387.812 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.880 | 10.026 | 18.374 | 90.00 | 98.27 | 90.00 | -164798.572 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 11.032 | 10.093 | 18.639 | 90.00 | 97.24 | 90.00 | -1381.649 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.675 | 10.102 | 18.330 | 90.00 | 98.65 | 90.00 | -1387.834 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.739 | 10.220 | 18.363 | 90.00 | 98.98 | 90.00 | -164798.521 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.914 | 10.284 | 18.605 | 90.00 | 98.56 | 90.00 | -1381.492 eV | 0.64% | 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.