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) | 10.212 | 6.218 | 29.370 | 90.00 | 109.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.269 | 5.994 | 29.168 | 90.00 | 109.38 | 90.00 | -1176.429 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 9.800 | 6.160 | 29.101 | 90.00 | 109.52 | 90.00 | -110451.033 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 10.195 | 6.201 | 29.322 | 90.00 | 109.25 | 90.00 | -1172.199 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.155 | 6.074 | 29.417 | 90.00 | 108.90 | 90.00 | -1176.059 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.012 | 6.179 | 29.209 | 90.00 | 109.91 | 90.00 | -110450.682 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.184 | 6.211 | 29.529 | 90.00 | 110.12 | 90.00 | -1171.785 eV | 0.24% | 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.