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) | 12.746 | 11.657 | 7.250 | 90.00 | 95.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.789 | 11.218 | 7.070 | 90.00 | 97.61 | 90.00 | -734.553 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 12.400 | 11.478 | 7.193 | 90.00 | 94.50 | 90.00 | -89259.595 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 12.734 | 11.654 | 7.243 | 90.00 | 95.41 | 90.00 | -730.493 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.891 | 11.096 | 7.083 | 90.00 | 98.54 | 90.00 | -734.570 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.426 | 11.424 | 7.185 | 90.00 | 94.19 | 90.00 | -89259.596 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.718 | 11.651 | 7.172 | 90.00 | 94.57 | 90.00 | -730.498 eV | 0.31% | 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.