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) | 8.579 | 9.408 | 11.124 | 90.00 | 92.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.654 | 9.327 | 11.010 | 90.00 | 94.76 | 90.00 | -590.364 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 8.518 | 9.248 | 10.768 | 90.00 | 91.22 | 90.00 | -59983.365 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 8.580 | 9.413 | 11.128 | 90.00 | 92.81 | 90.00 | -587.473 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.065 | 9.280 | 10.661 | 90.00 | 95.56 | 90.00 | -590.309 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.747 | 9.324 | 10.440 | 90.00 | 92.17 | 90.00 | -59983.310 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.857 | 9.317 | 10.748 | 90.00 | 93.32 | 90.00 | -587.450 eV | 1.31% | 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.