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) | 8.545 | 14.588 | 13.916 | 90.00 | 116.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.413 | 14.499 | 13.924 | 90.00 | 116.97 | 90.00 | -1091.275 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 8.509 | 14.118 | 13.602 | 90.00 | 116.50 | 90.00 | -126751.053 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 8.532 | 14.578 | 13.898 | 90.00 | 116.25 | 90.00 | -1086.489 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.367 | 14.656 | 13.924 | 90.00 | 118.43 | 90.00 | -1091.299 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.389 | 14.340 | 13.670 | 90.00 | 116.83 | 90.00 | -126751.018 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.436 | 14.721 | 14.057 | 90.00 | 116.47 | 90.00 | -1086.354 eV | 0.56% | 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.