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) | 10.553 | 25.443 | 11.432 | 90.00 | 122.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.339 | 24.170 | 12.146 | 90.00 | 122.89 | 90.00 | -1789.110 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 10.333 | 25.214 | 11.143 | 90.00 | 122.22 | 90.00 | -183094.942 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 10.556 | 25.449 | 11.436 | 90.00 | 122.11 | 90.00 | -1783.821 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.388 | 23.860 | 12.298 | 90.00 | 123.08 | 90.00 | -1789.166 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.226 | 25.472 | 10.954 | 90.00 | 120.80 | 90.00 | -183094.950 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.392 | 26.175 | 11.101 | 90.00 | 120.74 | 90.00 | -1783.678 eV | 1.34% | 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.