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) | 3.857 | 20.334 | 14.127 | 90.00 | 105.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.791 | 19.917 | 14.179 | 90.00 | 105.35 | 90.00 | -713.145 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 3.713 | 19.598 | 14.192 | 90.00 | 105.03 | 90.00 | -84668.054 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 3.860 | 20.290 | 14.145 | 90.00 | 105.22 | 90.00 | -710.904 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.737 | 19.997 | 14.092 | 90.00 | 104.38 | 90.00 | -713.144 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.745 | 19.518 | 14.135 | 90.00 | 105.13 | 90.00 | -84668.051 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.869 | 19.912 | 13.760 | 90.00 | 103.91 | 90.00 | -710.891 eV | 0.96% | 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.