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) | 13.187 | 7.697 | 10.892 | 90.00 | 95.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.810 | 7.373 | 10.719 | 90.00 | 95.24 | 90.00 | -792.880 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 13.010 | 7.345 | 10.611 | 90.00 | 94.23 | 90.00 | -85503.768 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 13.193 | 7.701 | 10.896 | 90.00 | 95.11 | 90.00 | -787.546 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.621 | 7.364 | 10.807 | 90.00 | 95.77 | 90.00 | -792.896 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.743 | 7.312 | 10.718 | 90.00 | 97.27 | 90.00 | -85503.899 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.151 | 7.753 | 10.917 | 90.00 | 96.08 | 90.00 | -787.527 eV | 0.29% | 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.