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) | 5.328 | 12.490 | 23.293 | 90.00 | 93.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.058 | 11.799 | 23.042 | 90.00 | 91.63 | 90.00 | -1043.695 eV | 2.08% | Download CIF |
| MACE-OFF | P21 (4) | 5.133 | 12.260 | 23.169 | 90.00 | 92.64 | 90.00 | -118750.524 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 5.330 | 12.495 | 23.303 | 90.00 | 93.03 | 90.00 | -1039.022 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.180 | 12.434 | 22.869 | 90.00 | 91.85 | 90.00 | -1043.376 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.126 | 12.284 | 22.983 | 90.00 | 91.65 | 90.00 | -118750.532 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21 (4) | 5.303 | 12.503 | 23.229 | 90.00 | 92.30 | 90.00 | -1038.956 eV | 0.21% | 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.