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) | 11.316 | 8.330 | 13.880 | 90.00 | 97.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.045 | 8.163 | 13.496 | 90.00 | 96.92 | 90.00 | -868.725 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 11.257 | 8.032 | 13.350 | 90.00 | 98.20 | 90.00 | -97737.423 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 11.288 | 8.292 | 13.799 | 90.00 | 97.59 | 90.00 | -863.946 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.932 | 8.238 | 13.502 | 90.00 | 97.43 | 90.00 | -868.712 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.272 | 8.024 | 13.354 | 90.00 | 98.22 | 90.00 | -97737.426 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.064 | 8.461 | 13.883 | 90.00 | 99.28 | 90.00 | -863.911 eV | 0.78% | 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.