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) | 8.597 | 5.647 | 10.992 | 90.00 | 103.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.985 | 5.751 | 10.588 | 90.00 | 105.68 | 90.00 | -363.251 eV | 2.35% | Download CIF |
| MACE-OFF | P21 (4) | 8.331 | 5.444 | 10.774 | 90.00 | 103.34 | 90.00 | -40611.652 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21 (4) | 8.574 | 5.634 | 10.944 | 90.00 | 103.35 | 90.00 | -361.038 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 7.992 | 5.779 | 10.570 | 90.00 | 105.81 | 90.00 | -363.249 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.284 | 5.471 | 10.793 | 90.00 | 104.49 | 90.00 | -40611.634 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 8.476 | 5.680 | 10.983 | 90.00 | 105.80 | 90.00 | -360.980 eV | 0.61% | 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.