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) | 11.562 | 10.114 | 12.340 | 90.00 | 100.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.410 | 8.935 | 12.842 | 90.00 | 96.13 | 90.00 | -983.771 eV | 3.22% | Download CIF |
| MACE-OFF | P21 (4) | 11.349 | 9.824 | 12.152 | 90.00 | 101.79 | 90.00 | -93165.685 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 11.565 | 10.117 | 12.346 | 90.00 | 100.26 | 90.00 | -978.397 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.287 | 9.083 | 12.779 | 90.00 | 98.54 | 90.00 | -983.454 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.416 | 9.224 | 12.795 | 90.00 | 98.60 | 90.00 | -93165.688 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P21 (4) | 11.520 | 9.363 | 12.876 | 90.00 | 98.23 | 90.00 | -978.384 eV | 2.20% | 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.