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/m (11) | 6.850 | 6.571 | 17.676 | 90.00 | 98.43 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 7.003 | 6.727 | 18.182 | 90.00 | 97.19 | 90.00 | -556.484 eV | 1.36% | Download CIF |
| MACE-OFF | P21/m (11) | 6.738 | 6.474 | 17.292 | 90.00 | 98.22 | 90.00 | -59213.018 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/m (11) | 6.869 | 6.598 | 17.710 | 90.00 | 98.46 | 90.00 | -553.825 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 6.934 | 6.640 | 18.237 | 90.00 | 97.33 | 90.00 | -556.614 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.554 | 6.419 | 17.834 | 90.00 | 99.73 | 90.00 | -59212.926 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 6.689 | 6.722 | 18.391 | 90.00 | 100.08 | 90.00 | -553.665 eV | 1.60% | 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.