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) | 9.358 | 17.815 | 6.387 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.141 | 17.430 | 6.213 | 90.00 | 90.00 | 90.00 | -669.676 eV | 1.20% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.980 | 17.392 | 6.453 | 90.00 | 90.00 | 90.00 | -98508.136 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pna21 (33) | 9.365 | 17.841 | 6.394 | 90.00 | 90.00 | 90.00 | -668.808 eV | 0.06% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.025 | 17.446 | 6.223 | 90.00 | 90.00 | 90.00 | -669.680 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.518 | 17.642 | 6.578 | 90.00 | 90.00 | 90.00 | -98508.053 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.970 | 18.060 | 6.531 | 90.00 | 90.00 | 90.00 | -668.737 eV | 1.29% | 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.