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) | 8.600 | 8.464 | 14.938 | 90.00 | 98.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.569 | 8.422 | 14.826 | 90.00 | 98.28 | 90.00 | -691.561 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 8.534 | 8.255 | 14.708 | 90.00 | 98.37 | 90.00 | -92749.368 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 8.609 | 8.473 | 14.950 | 90.00 | 98.13 | 90.00 | -689.394 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.810 | 8.510 | 14.595 | 90.00 | 97.14 | 90.00 | -691.376 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.549 | 8.387 | 14.640 | 90.00 | 101.66 | 90.00 | -92749.287 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.719 | 9.254 | 14.819 | 90.00 | 104.03 | 90.00 | -689.036 eV | 2.47% | 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.