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) | 10.711 | 13.800 | 12.181 | 90.00 | 119.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.386 | 13.641 | 11.811 | 90.00 | 118.75 | 90.00 | -1108.003 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.481 | 13.560 | 11.971 | 90.00 | 119.15 | 90.00 | -132406.908 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 10.713 | 13.810 | 12.186 | 90.00 | 119.13 | 90.00 | -1104.120 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.544 | 13.763 | 11.626 | 90.00 | 119.47 | 90.00 | -1107.852 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.538 | 13.715 | 12.048 | 90.00 | 119.45 | 90.00 | -132406.791 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.699 | 13.836 | 12.183 | 90.00 | 119.12 | 90.00 | -1104.110 eV | 0.07% | 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.