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) | 10.433 | 13.814 | 10.471 | 90.00 | 114.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.327 | 13.682 | 10.541 | 90.00 | 115.93 | 90.00 | -912.592 eV | 0.56% | Download CIF |
| MACE-OFF | P21 (4) | 10.291 | 13.593 | 10.330 | 90.00 | 114.76 | 90.00 | -90942.392 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 10.439 | 13.819 | 10.476 | 90.00 | 114.66 | 90.00 | -909.043 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.497 | 13.066 | 10.789 | 90.00 | 116.21 | 90.00 | -912.308 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.361 | 12.970 | 10.830 | 90.00 | 116.22 | 90.00 | -90942.322 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21 (4) | 10.410 | 13.165 | 10.927 | 90.00 | 116.21 | 90.00 | -908.942 eV | 1.69% | 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.