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 | P-1 (2) | 8.994 | 11.858 | 12.252 | 76.45 | 75.15 | 86.88 | - | - | Download CIF |
| MACE | P-1 (2) | 8.997 | 11.723 | 12.131 | 75.91 | 76.44 | 83.87 | -804.190 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 8.915 | 11.463 | 11.898 | 79.27 | 76.67 | 89.36 | -83243.437 kJ/mol | 1.81% | Download CIF |
| UMA Best | P-1 (2) | 8.982 | 11.849 | 12.216 | 76.56 | 75.26 | 86.95 | -800.530 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.136 | 11.674 | 11.702 | 70.96 | 83.60 | 77.88 | -804.446 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.942 | 11.535 | 11.662 | 78.76 | 78.81 | 89.05 | -83243.406 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.161 | 11.698 | 11.847 | 77.20 | 78.29 | 88.29 | -800.419 eV | 1.58% | 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.