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) | 7.570 | 3.960 | 11.370 | 90.00 | 90.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.406 | 3.896 | 11.075 | 90.00 | 90.29 | 90.00 | -216.147 eV | 1.07% | Download CIF |
| MACE-OFF | P21 (4) | 8.497 | 3.682 | 9.656 | 90.00 | 95.10 | 90.00 | -29779.090 kJ/mol | 6.18% | Download CIF |
| UMA Best | P21 (4) | 7.570 | 3.959 | 11.364 | 90.00 | 90.14 | 90.00 | -215.377 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.402 | 3.892 | 11.078 | 90.00 | 90.38 | 90.00 | -216.149 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.549 | 3.861 | 11.249 | 90.00 | 91.65 | 90.00 | -29958.127 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21 (4) | 7.578 | 3.971 | 11.337 | 90.00 | 90.07 | 90.00 | -215.358 eV | 0.12% | 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.