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) | 6.701 | 9.107 | 29.467 | 90.00 | 100.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.475 | 8.967 | 28.733 | 90.00 | 100.25 | 90.00 | -1193.898 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 6.473 | 9.029 | 28.417 | 90.00 | 102.39 | 90.00 | -122266.812 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 6.676 | 9.089 | 29.364 | 90.00 | 100.91 | 90.00 | -1191.681 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.460 | 9.367 | 27.788 | 90.00 | 103.11 | 90.00 | -1193.683 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.501 | 9.396 | 27.529 | 90.00 | 103.26 | 90.00 | -122266.660 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.639 | 9.373 | 28.492 | 90.00 | 102.90 | 90.00 | -1191.551 eV | 1.37% | 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.