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) | 10.503 | 15.419 | 8.496 | 90.00 | 101.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.616 | 14.775 | 8.377 | 90.00 | 98.73 | 90.00 | -932.673 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 10.356 | 15.121 | 8.457 | 90.00 | 101.80 | 90.00 | -115913.154 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 10.507 | 15.430 | 8.501 | 90.00 | 101.77 | 90.00 | -928.935 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.764 | 14.898 | 7.996 | 90.00 | 93.75 | 90.00 | -932.686 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.458 | 15.011 | 8.223 | 90.00 | 97.63 | 90.00 | -115913.127 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.523 | 15.414 | 8.634 | 90.00 | 104.59 | 90.00 | -928.885 eV | 0.57% | 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.