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) | 11.050 | 12.798 | 12.765 | 90.00 | 106.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.974 | 12.042 | 12.417 | 90.00 | 108.18 | 90.00 | -1071.645 eV | 1.67% | Download CIF |
| MACE-OFF | P21 (4) | 10.943 | 12.414 | 12.669 | 90.00 | 106.96 | 90.00 | -139364.823 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21 (4) | 11.084 | 12.704 | 12.807 | 90.00 | 106.95 | 90.00 | -1065.543 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 10.973 | 12.396 | 11.990 | 90.00 | 106.20 | 90.00 | -1072.021 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.935 | 12.609 | 12.172 | 90.00 | 105.41 | 90.00 | -139364.734 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 11.153 | 12.927 | 12.369 | 90.00 | 105.75 | 90.00 | -1065.348 eV | 0.95% | 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.