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) | 13.257 | 9.366 | 10.198 | 90.00 | 91.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.705 | 9.222 | 9.487 | 90.00 | 91.67 | 90.00 | -798.326 eV | 2.12% | Download CIF |
| MACE-OFF | C2/c (15) | 13.073 | 9.143 | 9.985 | 90.00 | 91.23 | 90.00 | -115550.864 kJ/mol | 1.01% | Download CIF |
| UMA | C2/c (15) | 12.981 | 9.202 | 10.086 | 90.00 | 91.59 | 90.00 | -794.906 eV | 0.83% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.671 | 9.238 | 9.503 | 90.00 | 91.74 | 90.00 | -399.163 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.702 | 9.262 | 9.981 | 90.00 | 93.81 | 90.00 | -57775.444 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 12.857 | 9.306 | 10.195 | 90.00 | 91.04 | 90.00 | -397.432 eV | 0.66% | 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.