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) | 13.059 | 14.014 | 7.225 | 90.00 | 95.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.813 | 13.728 | 6.964 | 90.00 | 95.41 | 90.00 | -905.649 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 13.020 | 13.735 | 7.154 | 90.00 | 94.61 | 90.00 | -115965.528 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 13.118 | 14.073 | 7.231 | 90.00 | 95.11 | 90.00 | -903.901 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.755 | 13.683 | 7.025 | 90.00 | 94.24 | 90.00 | -905.604 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.861 | 13.545 | 7.269 | 90.00 | 91.72 | 90.00 | -115965.532 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.999 | 13.959 | 7.356 | 90.00 | 92.40 | 90.00 | -903.778 eV | 0.69% | 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.