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 | Pna21 (33) | 10.178 | 28.228 | 5.121 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.141 | 25.539 | 5.099 | 90.00 | 90.00 | 90.00 | -965.961 eV | 1.72% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.016 | 27.944 | 4.997 | 90.00 | 90.00 | 90.00 | -113480.606 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pna21 (33) | 10.184 | 28.243 | 5.122 | 90.00 | 90.00 | 90.00 | -964.353 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.347 | 26.501 | 5.497 | 90.00 | 90.00 | 90.00 | -964.507 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.233 | 26.277 | 5.599 | 90.00 | 90.00 | 90.00 | -113479.912 kJ/mol | 4.26% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.253 | 26.899 | 5.728 | 90.00 | 90.00 | 90.00 | -964.018 eV | 4.28% | 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.