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) | 10.530 | 21.289 | 16.276 | 90.00 | 113.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.160 | 20.861 | 15.824 | 90.00 | 113.29 | 90.00 | -2336.700 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 10.231 | 20.872 | 16.189 | 90.00 | 113.64 | 90.00 | -298014.011 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 10.530 | 21.277 | 16.264 | 90.00 | 113.04 | 90.00 | -2325.461 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.114 | 20.859 | 15.821 | 90.00 | 112.81 | 90.00 | -2336.701 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.131 | 20.858 | 16.191 | 90.00 | 112.25 | 90.00 | -298014.031 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.377 | 21.330 | 16.235 | 90.00 | 110.90 | 90.00 | -2325.247 eV | 0.52% | 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.