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) | 12.255 | 8.872 | 12.147 | 90.00 | 91.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.072 | 8.980 | 12.030 | 90.00 | 90.91 | 90.00 | -853.694 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 12.189 | 8.771 | 11.743 | 90.00 | 91.38 | 90.00 | -121587.150 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 12.235 | 8.794 | 12.105 | 90.00 | 91.29 | 90.00 | -849.160 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.081 | 8.977 | 11.979 | 90.00 | 90.74 | 90.00 | -853.689 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.090 | 8.736 | 11.675 | 90.00 | 91.47 | 90.00 | -121587.179 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.216 | 8.845 | 11.964 | 90.00 | 91.12 | 90.00 | -849.118 eV | 0.41% | 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.