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) | 12.882 | 6.484 | 20.003 | 90.00 | 90.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.654 | 6.505 | 19.076 | 90.00 | 90.71 | 90.00 | -1171.229 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 12.589 | 6.236 | 19.500 | 90.00 | 92.24 | 90.00 | -127170.320 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 12.752 | 6.411 | 19.754 | 90.00 | 91.55 | 90.00 | -1164.397 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.717 | 6.377 | 19.309 | 90.00 | 92.25 | 90.00 | -1171.209 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.519 | 6.088 | 19.608 | 90.00 | 90.68 | 90.00 | -127170.434 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.958 | 6.335 | 19.648 | 90.00 | 90.64 | 90.00 | -1164.327 eV | 0.78% | 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.