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) | 9.855 | 8.082 | 6.059 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.008 | 7.421 | 6.284 | 90.00 | 90.00 | 90.00 | -301.281 eV | 2.24% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.617 | 7.916 | 5.972 | 90.00 | 90.00 | 90.00 | -56432.754 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pna21 (33) | 9.874 | 8.110 | 6.077 | 90.00 | 90.00 | 90.00 | -299.612 eV | 0.14% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.423 | 7.882 | 9.480 | 90.00 | 90.00 | 90.00 | -301.767 eV | 15.62% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.559 | 7.949 | 6.144 | 90.00 | 90.00 | 90.00 | -56432.578 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.628 | 8.146 | 7.088 | 90.00 | 90.00 | 90.00 | -299.410 eV | 5.04% | 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.