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 (4) | 6.443 | 20.291 | 8.384 | 90.00 | 112.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.260 | 19.860 | 8.251 | 90.00 | 112.20 | 90.00 | -668.504 eV | 1.10% | Download CIF |
| MACE-OFF | P21 (4) | 6.366 | 19.712 | 8.110 | 90.00 | 111.83 | 90.00 | -81688.940 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 6.429 | 20.243 | 8.366 | 90.00 | 112.02 | 90.00 | -666.701 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 6.200 | 19.682 | 8.189 | 90.00 | 111.29 | 90.00 | -668.503 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.337 | 19.630 | 8.018 | 90.00 | 111.23 | 90.00 | -81688.935 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21 (4) | 6.373 | 20.049 | 8.244 | 90.00 | 111.23 | 90.00 | -666.659 eV | 0.73% | 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.