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) | 21.033 | 9.987 | 10.203 | 90.00 | 102.93 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.764 | 9.712 | 10.154 | 90.00 | 103.11 | 90.00 | -1460.396 eV | 0.77% | Download CIF |
| MACE-OFF | C2 (5) | 20.944 | 9.779 | 9.818 | 90.00 | 102.65 | 90.00 | -147879.908 kJ/mol | 1.07% | Download CIF |
| UMA Best | C2 (5) | 20.984 | 9.984 | 10.078 | 90.00 | 102.88 | 90.00 | -1455.354 eV | 0.25% | Download CIF |
| GAFF+MACE | C2 (5) | 20.843 | 9.739 | 10.143 | 90.00 | 103.65 | 90.00 | -1460.396 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.985 | 9.817 | 9.750 | 90.00 | 102.64 | 90.00 | -147879.907 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | C2 (5) | 20.808 | 10.297 | 9.940 | 90.00 | 103.45 | 90.00 | -1455.285 eV | 1.17% | 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.