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) | 4.519 | 8.975 | 15.323 | 90.00 | 100.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.335 | 8.912 | 16.209 | 90.00 | 97.67 | 90.00 | -389.818 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.174 | 8.941 | 15.711 | 90.00 | 99.35 | 90.00 | -68901.616 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 4.604 | 9.218 | 15.722 | 90.00 | 100.63 | 90.00 | -387.953 eV | 1.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.995 | 7.544 | 19.419 | 90.00 | 93.79 | 90.00 | -390.180 eV | 9.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.623 | 8.730 | 18.554 | 90.00 | 99.70 | 90.00 | -68901.481 kJ/mol | 7.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.238 | 9.207 | 17.172 | 90.00 | 101.94 | 90.00 | -387.864 eV | 3.63% | 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.