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) | 5.057 | 10.430 | 8.783 | 90.00 | 96.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.137 | 10.090 | 8.771 | 90.00 | 97.72 | 90.00 | -316.046 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 5.019 | 10.395 | 8.645 | 90.00 | 96.87 | 90.00 | -42211.448 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21 (4) | 5.065 | 10.437 | 8.799 | 90.00 | 97.05 | 90.00 | -315.468 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 5.259 | 10.039 | 8.594 | 90.00 | 97.10 | 90.00 | -316.056 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.020 | 10.298 | 8.648 | 90.00 | 97.19 | 90.00 | -42211.439 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21 (4) | 4.978 | 10.435 | 9.334 | 90.00 | 96.15 | 90.00 | -315.456 eV | 1.39% | 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.