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) | 8.889 | 37.751 | 5.352 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.862 | 37.559 | 5.319 | 90.00 | 90.00 | 90.00 | -1221.315 eV | 0.24% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.250 | 36.810 | 5.552 | 90.00 | 90.00 | 90.00 | -142538.697 kJ/mol | 2.24% | Download CIF |
| UMA Best | Pna21 (33) | 8.890 | 37.768 | 5.353 | 90.00 | 90.00 | 90.00 | -1217.336 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.622 | 37.115 | 5.469 | 90.00 | 90.00 | 90.00 | -1221.301 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.921 | 36.679 | 5.772 | 90.00 | 90.00 | 90.00 | -142538.744 kJ/mol | 3.60% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.170 | 37.574 | 5.766 | 90.00 | 90.00 | 90.00 | -1217.256 eV | 2.71% | 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.