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) | 12.338 | 7.614 | 19.685 | 90.00 | 99.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.123 | 7.244 | 19.669 | 90.00 | 99.71 | 90.00 | -1268.142 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 11.890 | 7.500 | 19.230 | 90.00 | 98.56 | 90.00 | -129258.225 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 12.237 | 7.583 | 19.629 | 90.00 | 99.36 | 90.00 | -1260.166 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.052 | 7.238 | 19.745 | 90.00 | 98.82 | 90.00 | -1268.110 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.862 | 7.486 | 19.238 | 90.00 | 96.30 | 90.00 | -129258.209 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.112 | 7.572 | 19.596 | 90.00 | 96.21 | 90.00 | -1260.109 eV | 0.77% | 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.