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) | 17.046 | 13.603 | 23.166 | 90.00 | 129.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.403 | 13.675 | 23.083 | 90.00 | 129.19 | 90.00 | -2842.201 eV | 0.80% | Download CIF |
| MACE-OFF Best | P21/c (14) | 17.050 | 13.509 | 23.210 | 90.00 | 129.54 | 90.00 | -377985.817 kJ/mol | 0.17% | Download CIF |
| UMA | P21/c (14) | 17.138 | 13.690 | 23.240 | 90.00 | 129.60 | 90.00 | -2827.405 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.423 | 13.671 | 23.173 | 90.00 | 129.40 | 90.00 | -2842.190 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.012 | 13.364 | 23.522 | 90.00 | 130.41 | 90.00 | -377986.126 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.132 | 13.620 | 23.578 | 90.00 | 130.02 | 90.00 | -2827.193 eV | 0.46% | 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.