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/c (14) | 3.737 | 7.445 | 21.271 | 90.00 | 99.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.853 | 6.975 | 21.926 | 90.00 | 95.90 | 90.00 | -403.749 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 3.660 | 7.342 | 20.950 | 90.00 | 99.14 | 90.00 | -55352.818 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 3.737 | 7.441 | 21.249 | 90.00 | 99.67 | 90.00 | -402.255 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.828 | 6.985 | 22.211 | 90.00 | 95.32 | 90.00 | -403.794 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.459 | 7.298 | 21.298 | 90.00 | 93.59 | 90.00 | -55352.820 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.620 | 7.268 | 21.749 | 90.00 | 94.16 | 90.00 | -402.230 eV | 1.80% | 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.