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) | 21.787 | 4.740 | 14.423 | 90.00 | 92.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.036 | 4.857 | 13.721 | 90.00 | 94.44 | 90.00 | -1032.921 eV | 1.56% | Download CIF |
| MACE-OFF | C2/c (15) | 21.349 | 4.662 | 13.865 | 90.00 | 91.81 | 90.00 | -132162.341 kJ/mol | 1.36% | Download CIF |
| UMA Best | C2/c (15) | 21.781 | 4.739 | 14.418 | 90.00 | 92.91 | 90.00 | -1028.525 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.833 | 4.928 | 13.511 | 90.00 | 90.98 | 90.00 | -1032.891 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.281 | 4.873 | 13.545 | 90.00 | 97.66 | 90.00 | -132162.306 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.547 | 4.851 | 14.126 | 90.00 | 94.81 | 90.00 | -1028.239 eV | 1.09% | 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.