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) | 8.422 | 16.825 | 11.891 | 90.00 | 116.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.102 | 16.304 | 11.286 | 90.00 | 115.80 | 90.00 | -1001.623 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 8.213 | 16.489 | 11.783 | 90.00 | 116.73 | 90.00 | -124389.284 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 8.409 | 16.804 | 11.873 | 90.00 | 116.81 | 90.00 | -998.743 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.087 | 16.247 | 11.322 | 90.00 | 115.99 | 90.00 | -1001.652 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.309 | 16.030 | 11.808 | 90.00 | 116.97 | 90.00 | -124389.316 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.492 | 16.324 | 11.928 | 90.00 | 117.62 | 90.00 | -998.573 eV | 0.79% | 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.