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) | 7.212 | 9.272 | 10.959 | 90.00 | 92.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.584 | 8.223 | 11.418 | 90.00 | 96.28 | 90.00 | -496.436 eV | 3.83% | Download CIF |
| MACE-OFF | P21 (4) | 7.401 | 8.369 | 10.936 | 90.00 | 92.88 | 90.00 | -59039.625 kJ/mol | 2.17% | Download CIF |
| UMA Best | P21 (4) | 7.199 | 9.147 | 10.942 | 90.00 | 92.66 | 90.00 | -494.730 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 7.652 | 8.051 | 11.312 | 90.00 | 96.37 | 90.00 | -496.444 eV | 4.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.398 | 8.381 | 10.909 | 90.00 | 93.09 | 90.00 | -59039.622 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21 (4) | 7.415 | 8.808 | 10.948 | 90.00 | 93.09 | 90.00 | -494.692 eV | 1.42% | 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.