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) | 10.080 | 15.438 | 17.849 | 90.00 | 118.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.805 | 14.977 | 17.636 | 90.00 | 117.41 | 90.00 | -1679.233 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 9.942 | 15.335 | 17.255 | 90.00 | 119.91 | 90.00 | -168909.945 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 10.058 | 15.479 | 17.678 | 90.00 | 119.12 | 90.00 | -1672.528 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.691 | 14.649 | 17.844 | 90.00 | 114.81 | 90.00 | -1679.317 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.855 | 14.798 | 17.366 | 90.00 | 117.06 | 90.00 | -168909.944 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.805 | 14.949 | 17.947 | 90.00 | 114.50 | 90.00 | -1672.229 eV | 1.44% | 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.