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 | P21212 (18) | 23.645 | 28.309 | 5.237 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 22.790 | 27.657 | 5.083 | 90.00 | 90.00 | 90.00 | -2061.074 eV | 1.48% | Download CIF |
| MACE-OFF | P21212 (18) | 23.222 | 28.074 | 5.070 | 90.00 | 90.00 | 90.00 | -226465.451 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21212 (18) | 23.640 | 28.330 | 5.157 | 90.00 | 90.00 | 90.00 | -2050.542 eV | 0.27% | Download CIF |
| GAFF+MACE | P21212 (18) | 22.942 | 27.548 | 5.088 | 90.00 | 90.00 | 90.00 | -2061.024 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 22.846 | 28.099 | 5.077 | 90.00 | 90.00 | 90.00 | -226465.327 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21212 (18) | 23.200 | 28.173 | 5.187 | 90.00 | 90.00 | 90.00 | -2050.226 eV | 0.56% | 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.