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) | 8.848 | 9.545 | 8.798 | 90.00 | 116.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.784 | 8.605 | 10.246 | 90.00 | 116.55 | 90.00 | -458.635 eV | 4.52% | Download CIF |
| MACE-OFF | P21/c (14) | 8.769 | 9.418 | 8.631 | 90.00 | 116.09 | 90.00 | -74916.372 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 8.853 | 9.749 | 8.942 | 90.00 | 116.76 | 90.00 | -457.721 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.540 | 9.239 | 9.475 | 90.00 | 109.36 | 90.00 | -458.720 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.755 | 9.433 | 8.572 | 90.00 | 115.63 | 90.00 | -74916.358 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.823 | 10.007 | 8.893 | 90.00 | 116.21 | 90.00 | -457.715 eV | 1.08% | 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.