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 | P-1 (2) | 8.384 | 8.783 | 9.492 | 95.01 | 97.17 | 101.50 | - | - | Download CIF |
| MACE | P-1 (2) | 8.206 | 8.684 | 9.327 | 94.97 | 97.06 | 101.33 | -453.005 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 8.252 | 8.630 | 9.192 | 94.86 | 98.64 | 101.37 | -52995.467 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 8.333 | 8.723 | 9.434 | 95.12 | 97.27 | 101.71 | -450.751 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.184 | 8.754 | 9.215 | 94.44 | 98.53 | 100.91 | -453.001 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.353 | 8.866 | 8.968 | 93.86 | 101.16 | 101.40 | -52995.448 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.437 | 8.893 | 9.182 | 94.25 | 99.92 | 101.76 | -450.721 eV | 1.21% | 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.