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) | 19.130 | 11.039 | 6.696 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 17.805 | 10.766 | 6.890 | 90.00 | 90.00 | 90.00 | -929.299 eV | 2.05% | Download CIF |
| MACE-OFF | Pna21 (33) | 16.596 | 11.190 | 7.045 | 90.00 | 90.00 | 90.00 | -111474.454 kJ/mol | 3.30% | Download CIF |
| UMA Best | Pna21 (33) | 19.133 | 11.035 | 6.702 | 90.00 | 90.00 | 90.00 | -924.848 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.377 | 10.710 | 6.720 | 90.00 | 90.00 | 90.00 | -929.240 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.754 | 10.910 | 6.663 | 90.00 | 90.00 | 90.00 | -111474.181 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.115 | 10.712 | 6.280 | 90.00 | 90.00 | 90.00 | -924.495 eV | 3.26% | 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.