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) | 15.937 | 7.776 | 25.186 | 90.00 | 99.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.622 | 7.709 | 24.594 | 90.00 | 99.85 | 90.00 | -2060.819 eV | 0.91% | Download CIF |
| MACE-OFF | C2/c (15) | 15.523 | 7.434 | 24.786 | 90.00 | 100.24 | 90.00 | -238974.981 kJ/mol | 1.51% | Download CIF |
| UMA Best | C2/c (15) | 15.933 | 7.771 | 25.184 | 90.00 | 99.48 | 90.00 | -2053.270 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.336 | 7.615 | 25.040 | 90.00 | 98.21 | 90.00 | -2060.787 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.530 | 7.387 | 24.964 | 90.00 | 99.73 | 90.00 | -238974.913 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.879 | 7.746 | 25.224 | 90.00 | 99.75 | 90.00 | -2052.968 eV | 0.18% | 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.