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) | 14.436 | 21.340 | 9.295 | 90.00 | 98.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.752 | 21.040 | 9.268 | 90.00 | 96.11 | 90.00 | -1903.573 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 13.669 | 21.429 | 9.354 | 90.00 | 97.63 | 90.00 | -210174.479 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 14.438 | 21.346 | 9.297 | 90.00 | 98.35 | 90.00 | -1893.418 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.876 | 20.866 | 9.465 | 90.00 | 100.50 | 90.00 | -1903.361 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.561 | 21.720 | 9.321 | 90.00 | 102.32 | 90.00 | -210174.894 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.067 | 21.593 | 9.335 | 90.00 | 114.25 | 90.00 | -1893.307 eV | 12.56% | 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.