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 | P21/c (14) | 17.925 | 12.773 | 8.689 | 90.00 | 94.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.265 | 12.690 | 8.430 | 90.00 | 91.87 | 90.00 | -1298.275 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 17.647 | 12.529 | 8.444 | 90.00 | 93.69 | 90.00 | -145658.479 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 17.932 | 12.772 | 8.689 | 90.00 | 94.07 | 90.00 | -1291.647 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.373 | 12.568 | 8.380 | 90.00 | 91.80 | 90.00 | -1298.280 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.785 | 12.436 | 8.372 | 90.00 | 93.11 | 90.00 | -145658.472 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.150 | 12.711 | 8.545 | 90.00 | 93.34 | 90.00 | -1291.636 eV | 0.63% | 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.