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) | 13.008 | 12.617 | 13.620 | 90.00 | 97.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.969 | 12.244 | 13.052 | 90.00 | 96.27 | 90.00 | -1495.424 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 12.783 | 12.084 | 13.132 | 90.00 | 97.55 | 90.00 | -174076.472 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 13.013 | 12.537 | 13.540 | 90.00 | 97.53 | 90.00 | -1487.236 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.938 | 12.310 | 13.023 | 90.00 | 96.26 | 90.00 | -1495.414 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.874 | 12.298 | 13.116 | 90.00 | 97.98 | 90.00 | -174076.287 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.953 | 12.492 | 13.542 | 90.00 | 98.46 | 90.00 | -1487.217 eV | 0.42% | 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.