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) | 12.184 | 6.451 | 18.066 | 90.00 | 115.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.705 | 6.395 | 17.668 | 90.00 | 117.64 | 90.00 | -853.602 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 11.431 | 6.293 | 17.881 | 90.00 | 116.24 | 90.00 | -93240.298 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 12.146 | 6.475 | 17.935 | 90.00 | 115.99 | 90.00 | -850.212 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.503 | 6.411 | 17.886 | 90.00 | 117.26 | 90.00 | -853.294 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.529 | 6.371 | 17.973 | 90.00 | 117.37 | 90.00 | -93240.238 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.795 | 6.590 | 18.335 | 90.00 | 117.55 | 90.00 | -850.145 eV | 1.32% | 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.