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) | 9.211 | 15.578 | 13.018 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 9.211 | 15.578 | 13.018 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.646 | 15.514 | 12.823 | 90.00 | 90.00 | 90.00 | -138938.940 kJ/mol | 1.34% | Download CIF |
| UMA | Pna21 (33) | 9.203 | 15.570 | 13.007 | 90.00 | 90.00 | 90.00 | -1211.640 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.211 | 15.578 | 13.018 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.505 | 13.792 | 13.228 | 90.00 | 90.00 | 90.00 | -138938.565 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.197 | 15.551 | 13.001 | 90.00 | 90.00 | 90.00 | -1211.631 eV | 0.08% | 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.