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/c (14) | 10.601 | 5.383 | 37.641 | 90.00 | 92.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.321 | 5.204 | 37.598 | 90.00 | 91.77 | 90.00 | -1383.272 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 10.397 | 5.181 | 37.299 | 90.00 | 91.62 | 90.00 | -170244.377 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 10.604 | 5.384 | 37.658 | 90.00 | 92.03 | 90.00 | -1377.102 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.327 | 5.176 | 37.664 | 90.00 | 90.78 | 90.00 | -1383.192 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.153 | 5.188 | 37.741 | 90.00 | 91.78 | 90.00 | -170244.561 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.492 | 5.357 | 37.996 | 90.00 | 91.72 | 90.00 | -1377.069 eV | 0.44% | 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.