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) | 3.719 | 13.942 | 13.571 | 90.00 | 99.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.739 | 14.061 | 13.290 | 90.00 | 100.32 | 90.00 | -470.760 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 3.623 | 13.550 | 13.572 | 90.00 | 100.23 | 90.00 | -65885.606 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 3.705 | 13.879 | 13.488 | 90.00 | 99.24 | 90.00 | -468.831 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.774 | 14.021 | 13.270 | 90.00 | 100.25 | 90.00 | -470.756 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.662 | 13.356 | 13.587 | 90.00 | 99.96 | 90.00 | -65885.610 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.763 | 13.546 | 13.560 | 90.00 | 99.12 | 90.00 | -468.812 eV | 0.69% | 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.