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) | 11.977 | 5.930 | 16.127 | 90.00 | 96.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.792 | 5.863 | 16.061 | 90.00 | 97.20 | 90.00 | -760.667 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 11.782 | 5.800 | 15.764 | 90.00 | 96.11 | 90.00 | -91115.459 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 11.982 | 5.933 | 16.132 | 90.00 | 96.59 | 90.00 | -757.436 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.508 | 5.802 | 16.473 | 90.00 | 96.52 | 90.00 | -760.707 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.337 | 6.037 | 14.658 | 90.00 | 96.20 | 90.00 | -91115.347 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.501 | 6.087 | 15.345 | 90.00 | 98.23 | 90.00 | -757.327 eV | 2.13% | 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.