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 (4) | 7.206 | 6.406 | 17.011 | 90.00 | 98.26 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.984 | 6.337 | 16.807 | 90.00 | 97.56 | 90.00 | -517.192 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 7.137 | 6.317 | 16.826 | 90.00 | 97.85 | 90.00 | -66294.596 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 7.212 | 6.410 | 17.029 | 90.00 | 98.25 | 90.00 | -516.019 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.867 | 6.339 | 17.058 | 90.00 | 96.75 | 90.00 | -517.169 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.923 | 6.316 | 16.998 | 90.00 | 96.33 | 90.00 | -66294.569 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 7.080 | 6.467 | 17.138 | 90.00 | 97.29 | 90.00 | -516.002 eV | 0.67% | 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.