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) | 6.941 | 6.569 | 13.217 | 90.00 | 121.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.066 | 6.606 | 13.239 | 90.00 | 120.93 | 90.00 | -357.801 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 6.683 | 6.129 | 13.576 | 90.00 | 117.58 | 90.00 | -65176.658 kJ/mol | 2.52% | Download CIF |
| UMA | P21/c (14) | 6.977 | 6.622 | 13.282 | 90.00 | 121.05 | 90.00 | -357.541 eV | 0.31% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 6.960 | 6.580 | 13.241 | 90.00 | 121.61 | 90.00 | -357.883 eV | 0.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.966 | 6.128 | 13.198 | 90.00 | 119.71 | 90.00 | -65176.096 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.984 | 6.736 | 13.423 | 90.00 | 121.22 | 90.00 | -357.122 eV | 0.80% | 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.