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/c (15) | 20.885 | 5.762 | 19.603 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.528 | 5.710 | 19.608 | 90.00 | 95.92 | 90.00 | -1567.270 eV | 0.54% | Download CIF |
| MACE-OFF | C2/c (15) | 20.436 | 5.700 | 18.826 | 90.00 | 91.50 | 90.00 | -177906.695 kJ/mol | 1.50% | Download CIF |
| UMA Best | C2/c (15) | 20.871 | 5.762 | 19.611 | 90.00 | 94.77 | 90.00 | -1561.502 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.595 | 5.560 | 20.158 | 90.00 | 97.33 | 90.00 | -1567.347 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.488 | 5.697 | 18.796 | 90.00 | 91.52 | 90.00 | -177906.694 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.647 | 5.699 | 19.772 | 90.00 | 93.54 | 90.00 | -1561.484 eV | 0.63% | 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.