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 | C2/c (15) | 22.711 | 15.498 | 14.642 | 90.00 | 117.97 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.551 | 15.061 | 14.508 | 90.00 | 118.07 | 90.00 | -3103.888 eV | 0.75% | Download CIF |
| MACE-OFF | C2/c (15) | 22.654 | 14.932 | 14.370 | 90.00 | 118.55 | 90.00 | -344024.889 kJ/mol | 1.01% | Download CIF |
| UMA Best | C2/c (15) | 22.766 | 15.226 | 14.684 | 90.00 | 118.09 | 90.00 | -3090.403 eV | 0.39% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.558 | 14.714 | 14.753 | 90.00 | 118.22 | 90.00 | -3104.935 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.361 | 14.929 | 14.510 | 90.00 | 118.44 | 90.00 | -344024.233 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.679 | 14.909 | 15.149 | 90.00 | 118.55 | 90.00 | -3089.954 eV | 1.29% | 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.