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) | 8.283 | 5.306 | 31.269 | 90.00 | 91.90 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.273 | 5.236 | 30.513 | 90.00 | 92.28 | 90.00 | -940.241 eV | 0.68% | Download CIF |
| MACE-OFF | P21 (4) | 8.271 | 5.001 | 29.822 | 90.00 | 94.50 | 90.00 | -77936.001 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21 (4) | 8.286 | 5.297 | 31.184 | 90.00 | 92.18 | 90.00 | -939.087 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 8.395 | 5.124 | 30.200 | 90.00 | 91.61 | 90.00 | -940.232 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.219 | 4.987 | 29.772 | 90.00 | 93.89 | 90.00 | -77936.044 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P21 (4) | 8.262 | 5.115 | 30.831 | 90.00 | 92.73 | 90.00 | -939.102 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.