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) | 6.977 | 8.125 | 16.156 | 90.00 | 111.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.106 | 8.058 | 15.266 | 90.00 | 112.66 | 90.00 | -578.235 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 6.192 | 8.497 | 15.489 | 90.00 | 112.61 | 90.00 | -69659.057 kJ/mol | 3.43% | Download CIF |
| UMA Best | P21/c (14) | 6.984 | 8.173 | 16.261 | 90.00 | 111.29 | 90.00 | -575.169 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.335 | 7.883 | 16.237 | 90.00 | 113.68 | 90.00 | -577.814 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.195 | 8.062 | 14.984 | 90.00 | 110.12 | 90.00 | -70358.831 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.616 | 8.263 | 15.349 | 90.00 | 109.79 | 90.00 | -575.327 eV | 2.80% | 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.