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) | 5.765 | 19.431 | 10.821 | 90.00 | 99.26 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.496 | 18.536 | 10.767 | 90.00 | 98.91 | 90.00 | -792.193 eV | 1.66% | Download CIF |
| MACE-OFF | P21 (4) | 5.473 | 19.280 | 10.592 | 90.00 | 97.42 | 90.00 | -74290.726 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21 (4) | 5.655 | 19.377 | 10.836 | 90.00 | 98.67 | 90.00 | -789.576 eV | 0.44% | Download CIF |
| GAFF+MACE | P21 (4) | 5.340 | 18.992 | 11.046 | 90.00 | 99.06 | 90.00 | -792.034 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.456 | 19.356 | 10.821 | 90.00 | 97.53 | 90.00 | -74290.634 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 5.561 | 19.296 | 10.927 | 90.00 | 98.69 | 90.00 | -789.558 eV | 0.92% | 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.