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) | 20.838 | 16.093 | 5.576 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 20.480 | 15.799 | 5.418 | 90.00 | 90.00 | 90.00 | -1263.162 eV | 1.06% | Download CIF |
| MACE-OFF | Pna21 (33) | 20.667 | 15.768 | 5.405 | 90.00 | 90.00 | 90.00 | -149573.696 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pna21 (33) | 20.859 | 16.106 | 5.578 | 90.00 | 90.00 | 90.00 | -1255.484 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.555 | 15.751 | 5.413 | 90.00 | 90.00 | 90.00 | -1263.168 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.773 | 15.812 | 5.387 | 90.00 | 90.00 | 90.00 | -149573.669 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.136 | 16.189 | 5.547 | 90.00 | 90.00 | 90.00 | -1255.404 eV | 0.42% | 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.