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) | 10.083 | 27.111 | 9.060 | 90.00 | 109.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.677 | 26.412 | 9.051 | 90.00 | 110.22 | 90.00 | -1497.886 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 9.856 | 26.853 | 8.682 | 90.00 | 110.59 | 90.00 | -167704.161 kJ/mol | 1.33% | Download CIF |
| UMA | P21/c (14) | 10.018 | 26.993 | 8.962 | 90.00 | 109.81 | 90.00 | -1492.170 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.684 | 26.468 | 9.044 | 90.00 | 110.29 | 90.00 | -1497.878 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.860 | 27.165 | 8.711 | 90.00 | 111.33 | 90.00 | -167704.005 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.014 | 27.118 | 8.984 | 90.00 | 110.31 | 90.00 | -1492.055 eV | 0.33% | 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.