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) | 10.427 | 7.469 | 17.841 | 90.00 | 103.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.928 | 7.047 | 17.765 | 90.00 | 107.25 | 90.00 | -920.584 eV | 2.17% | Download CIF |
| MACE-OFF | P21 (4) | 10.272 | 7.274 | 17.315 | 90.00 | 103.06 | 90.00 | -86794.494 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21 (4) | 10.311 | 7.422 | 17.806 | 90.00 | 103.08 | 90.00 | -917.303 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 9.946 | 7.604 | 17.344 | 90.00 | 101.44 | 90.00 | -920.315 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.751 | 7.497 | 17.228 | 90.00 | 100.65 | 90.00 | -86794.393 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21 (4) | 9.902 | 7.602 | 17.570 | 90.00 | 102.58 | 90.00 | -917.204 eV | 1.46% | 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.