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) | 6.836 | 11.177 | 15.697 | 90.00 | 94.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.579 | 11.110 | 15.592 | 90.00 | 95.66 | 90.00 | -835.604 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 6.595 | 10.798 | 15.356 | 90.00 | 95.48 | 90.00 | -85613.139 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 6.808 | 11.140 | 15.659 | 90.00 | 94.13 | 90.00 | -831.946 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.680 | 11.053 | 15.553 | 90.00 | 94.39 | 90.00 | -835.392 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.654 | 10.822 | 15.455 | 90.00 | 93.79 | 90.00 | -85612.881 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.838 | 11.109 | 15.652 | 90.00 | 92.02 | 90.00 | -831.676 eV | 0.34% | 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.