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) | 13.754 | 4.628 | 23.470 | 90.00 | 125.71 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.754 | 4.628 | 23.470 | 90.00 | 125.71 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 13.823 | 4.382 | 22.241 | 90.00 | 124.93 | 90.00 | -93236.115 kJ/mol | 1.91% | Download CIF |
| UMA | P21/c (14) | 13.697 | 4.616 | 23.240 | 90.00 | 125.64 | 90.00 | -846.684 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.754 | 4.628 | 23.470 | 90.00 | 125.71 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.586 | 4.331 | 23.192 | 90.00 | 128.89 | 90.00 | -93235.718 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.529 | 4.521 | 23.087 | 90.00 | 127.39 | 90.00 | -846.336 eV | 1.75% | 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.