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) | 7.017 | 21.420 | 14.733 | 90.00 | 99.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.490 | 20.950 | 13.926 | 90.00 | 96.97 | 90.00 | -1445.522 eV | 2.60% | Download CIF |
| MACE-OFF Best | P21 (4) | 7.045 | 21.323 | 14.656 | 90.00 | 99.11 | 90.00 | -166278.289 kJ/mol | 0.23% | Download CIF |
| UMA | P21 (4) | 7.105 | 21.505 | 14.733 | 90.00 | 99.00 | 90.00 | -1437.919 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 7.373 | 20.489 | 14.758 | 90.00 | 101.37 | 90.00 | -1445.562 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.083 | 21.524 | 14.565 | 90.00 | 100.45 | 90.00 | -166278.256 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21 (4) | 7.010 | 21.687 | 15.152 | 90.00 | 102.76 | 90.00 | -1437.717 eV | 1.04% | 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.