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 (4) | 5.952 | 17.331 | 15.724 | 90.00 | 90.35 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 5.952 | 17.331 | 15.724 | 90.00 | 90.35 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 5.774 | 17.161 | 15.043 | 90.00 | 91.18 | 90.00 | -118556.024 kJ/mol | 1.46% | Download CIF |
| UMA | P21 (4) | 5.953 | 17.335 | 15.722 | 90.00 | 90.37 | 90.00 | -1138.768 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 5.952 | 17.331 | 15.724 | 90.00 | 90.35 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.759 | 17.132 | 14.954 | 90.00 | 90.03 | 90.00 | -118555.950 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 5.919 | 17.286 | 15.510 | 90.00 | 90.41 | 90.00 | -1138.561 eV | 0.37% | 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.