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) | 5.800 | 5.239 | 31.193 | 90.00 | 91.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.779 | 5.229 | 31.104 | 90.00 | 91.24 | 90.00 | -614.606 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 5.703 | 5.214 | 29.954 | 90.00 | 91.77 | 90.00 | -80760.829 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 5.801 | 5.249 | 31.235 | 90.00 | 91.18 | 90.00 | -612.357 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.199 | 6.058 | 29.634 | 90.00 | 99.73 | 90.00 | -614.693 eV | 5.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.414 | 5.643 | 29.315 | 90.00 | 96.31 | 90.00 | -80760.821 kJ/mol | 3.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.370 | 5.933 | 29.843 | 90.00 | 99.42 | 90.00 | -612.316 eV | 4.93% | 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.