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) | 11.882 | 9.519 | 13.700 | 90.00 | 97.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.669 | 9.354 | 13.464 | 90.00 | 97.97 | 90.00 | -1081.680 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 11.480 | 9.505 | 13.172 | 90.00 | 93.90 | 90.00 | -116565.824 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 11.888 | 9.520 | 13.706 | 90.00 | 97.16 | 90.00 | -1077.405 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.558 | 9.473 | 13.057 | 90.00 | 96.74 | 90.00 | -1081.708 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.626 | 9.557 | 13.104 | 90.00 | 94.90 | 90.00 | -116565.741 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.813 | 9.747 | 13.333 | 90.00 | 95.61 | 90.00 | -1077.228 eV | 1.09% | 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.