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) | 8.448 | 5.777 | 20.541 | 90.00 | 92.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.319 | 5.768 | 20.704 | 90.00 | 93.67 | 90.00 | -696.069 eV | 0.54% | Download CIF |
| MACE-OFF | P21 (4) | 8.296 | 5.664 | 20.236 | 90.00 | 91.83 | 90.00 | -77925.598 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 8.450 | 5.780 | 20.559 | 90.00 | 92.34 | 90.00 | -692.695 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.271 | 5.444 | 21.383 | 90.00 | 96.44 | 90.00 | -695.265 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.307 | 5.452 | 20.718 | 90.00 | 95.94 | 90.00 | -77925.163 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 8.645 | 5.399 | 21.477 | 90.00 | 95.73 | 90.00 | -692.064 eV | 2.55% | 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.