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) | 16.503 | 7.000 | 17.534 | 90.00 | 103.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 16.444 | 6.670 | 17.690 | 90.00 | 102.71 | 90.00 | -1336.948 eV | 1.10% | Download CIF |
| MACE-OFF | P21 (4) | 15.902 | 6.802 | 17.545 | 90.00 | 103.09 | 90.00 | -151962.634 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 16.508 | 7.002 | 17.540 | 90.00 | 103.82 | 90.00 | -1331.028 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 8.956 | 6.568 | 16.622 | 90.00 | 103.04 | 90.00 | -1337.057 eV | 9.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.679 | 6.732 | 16.141 | 90.00 | 102.01 | 90.00 | -151962.649 kJ/mol | 10.03% | Download CIF |
| GAFF+UMA | P21 (4) | 8.825 | 6.750 | 16.836 | 90.00 | 101.71 | 90.00 | -665.440 eV | 9.21% | 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.