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) | 9.427 | 18.852 | 12.434 | 90.00 | 95.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.781 | 18.111 | 11.604 | 90.00 | 98.51 | 90.00 | -1440.141 eV | 2.68% | Download CIF |
| MACE-OFF | P21/c (14) | 9.192 | 18.643 | 12.219 | 90.00 | 96.37 | 90.00 | -163991.370 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.430 | 18.855 | 12.439 | 90.00 | 95.45 | 90.00 | -1435.782 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.762 | 18.157 | 11.585 | 90.00 | 98.75 | 90.00 | -1440.139 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.296 | 18.295 | 12.378 | 90.00 | 97.46 | 90.00 | -163991.195 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.430 | 18.568 | 12.449 | 90.00 | 97.98 | 90.00 | -1435.615 eV | 0.51% | 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.