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 | C2 (5) | 25.271 | 5.698 | 18.593 | 90.00 | 129.24 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.835 | 5.509 | 18.837 | 90.00 | 129.91 | 90.00 | -1403.498 eV | 1.12% | Download CIF |
| MACE-OFF | C2 (5) | 24.384 | 5.563 | 18.531 | 90.00 | 128.94 | 90.00 | -178432.329 kJ/mol | 1.06% | Download CIF |
| UMA Best | C2 (5) | 25.299 | 5.716 | 18.718 | 90.00 | 129.37 | 90.00 | -1397.489 eV | 0.19% | Download CIF |
| GAFF+MACE | C2 (5) | 24.861 | 5.479 | 18.812 | 90.00 | 129.77 | 90.00 | -1403.469 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 24.992 | 5.573 | 18.630 | 90.00 | 130.38 | 90.00 | -178431.990 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | C2 (5) | 25.573 | 5.719 | 18.728 | 90.00 | 130.11 | 90.00 | -1397.312 eV | 0.46% | 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.