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 | C2 (5) | 21.632 | 5.973 | 18.211 | 90.00 | 113.24 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.013 | 6.074 | 17.268 | 90.00 | 114.94 | 90.00 | -1343.661 eV | 1.78% | Download CIF |
| MACE-OFF | C2 (5) | 21.103 | 5.733 | 17.811 | 90.00 | 112.41 | 90.00 | -174154.370 kJ/mol | 1.52% | Download CIF |
| UMA Best | C2 (5) | 21.639 | 5.972 | 18.211 | 90.00 | 113.21 | 90.00 | -1335.829 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 21.527 | 5.652 | 17.576 | 90.00 | 114.20 | 90.00 | -1343.112 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.167 | 5.678 | 17.767 | 90.00 | 112.46 | 90.00 | -174154.340 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | C2 (5) | 21.969 | 5.824 | 17.877 | 90.00 | 112.87 | 90.00 | -1335.822 eV | 1.02% | 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.