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 (4) | 7.684 | 11.056 | 12.415 | 90.00 | 106.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.576 | 10.778 | 12.159 | 90.00 | 107.91 | 90.00 | -649.690 eV | 1.13% | Download CIF |
| MACE-OFF | P21 (4) | 7.623 | 10.787 | 11.929 | 90.00 | 107.21 | 90.00 | -74770.579 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21 (4) | 7.674 | 11.041 | 12.414 | 90.00 | 106.61 | 90.00 | -647.754 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.595 | 10.682 | 11.917 | 90.00 | 104.90 | 90.00 | -649.591 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.591 | 10.759 | 12.159 | 90.00 | 104.47 | 90.00 | -74770.234 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 7.636 | 10.970 | 12.403 | 90.00 | 104.83 | 90.00 | -647.419 eV | 0.40% | 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.