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) | 12.143 | 13.511 | 12.178 | 90.00 | 107.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.825 | 12.818 | 12.858 | 90.00 | 111.44 | 90.00 | -1239.942 eV | 2.61% | Download CIF |
| MACE-OFF | P21/c (14) | 11.679 | 13.196 | 11.676 | 90.00 | 103.44 | 90.00 | -117052.519 kJ/mol | 2.07% | Download CIF |
| UMA Best | P21/c (14) | 11.974 | 13.451 | 12.103 | 90.00 | 106.05 | 90.00 | -1235.321 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.982 | 13.174 | 11.923 | 90.00 | 106.51 | 90.00 | -1239.464 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.899 | 13.209 | 11.668 | 90.00 | 104.23 | 90.00 | -117052.373 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.959 | 13.453 | 12.057 | 90.00 | 106.33 | 90.00 | -1235.270 eV | 0.58% | 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.