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) | 9.395 | 13.961 | 12.747 | 90.00 | 90.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.384 | 13.289 | 12.732 | 90.00 | 90.99 | 90.00 | -1138.813 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 9.128 | 13.985 | 12.425 | 90.00 | 93.70 | 90.00 | -136791.588 kJ/mol | 1.18% | Download CIF |
| UMA | P21/c (14) | 9.340 | 14.059 | 12.677 | 90.00 | 92.26 | 90.00 | -1132.538 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.433 | 13.302 | 12.578 | 90.00 | 90.85 | 90.00 | -1138.624 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.097 | 13.947 | 12.409 | 90.00 | 92.51 | 90.00 | -136791.580 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.298 | 14.022 | 12.758 | 90.00 | 91.06 | 90.00 | -1132.458 eV | 0.27% | 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.