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 (4) | 10.054 | 6.167 | 14.512 | 90.00 | 104.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.004 | 6.141 | 14.466 | 90.00 | 103.78 | 90.00 | -594.259 eV | 0.24% | Download CIF |
| MACE-OFF | P21 (4) | 9.860 | 6.000 | 14.309 | 90.00 | 104.41 | 90.00 | -56462.597 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 10.059 | 6.169 | 14.523 | 90.00 | 104.11 | 90.00 | -592.709 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.894 | 6.133 | 14.335 | 90.00 | 103.86 | 90.00 | -594.085 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.771 | 6.040 | 14.269 | 90.00 | 104.18 | 90.00 | -56462.577 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 9.955 | 6.228 | 14.409 | 90.00 | 104.49 | 90.00 | -592.671 eV | 0.49% | 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.