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) | 9.411 | 9.753 | 11.694 | 78.03 | 88.99 | 67.12 | - | - | Download CIF |
| MACE | P-1 (2) | 9.513 | 9.829 | 11.676 | 87.95 | 79.24 | 62.99 | -666.710 eV | 2.54% | Download CIF |
| MACE-OFF Best | P-1 (2) | 9.401 | 9.744 | 11.688 | 78.03 | 88.98 | 67.12 | -70715.641 kJ/mol | 0.04% | Download CIF |
| UMA | P-1 (2) | 9.440 | 9.786 | 11.716 | 78.07 | 88.98 | 67.06 | -664.260 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.570 | 10.204 | 11.150 | 98.67 | 92.93 | 116.56 | -666.555 eV | 8.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.136 | 10.256 | 11.110 | 99.03 | 96.18 | 113.40 | -70715.652 kJ/mol | 9.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.376 | 10.367 | 11.221 | 99.12 | 95.64 | 114.15 | -664.261 eV | 8.71% | 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.