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 | Pnma (62) | 13.307 | 5.710 | 10.531 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 13.193 | 5.591 | 11.455 | 90.00 | 90.00 | 90.00 | -509.393 eV | 1.95% | Download CIF |
| MACE-OFF | Pnma (62) | 13.247 | 5.603 | 10.385 | 90.00 | 90.00 | 90.00 | -94892.014 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pnma (62) | 13.452 | 5.791 | 10.640 | 90.00 | 90.00 | 90.00 | -508.289 eV | 0.59% | Download CIF |
| GAFF+MACE | Pnma (62) | 13.160 | 5.577 | 11.481 | 90.00 | 90.00 | 90.00 | -509.392 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 13.038 | 5.600 | 10.617 | 90.00 | 90.00 | 90.00 | -94891.959 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pnma (62) | 13.144 | 5.857 | 10.734 | 90.00 | 90.00 | 90.00 | -508.176 eV | 0.95% | 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.