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) | 21.222 | 9.126 | 12.934 | 90.00 | 116.15 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.299 | 9.035 | 12.792 | 90.00 | 116.71 | 90.00 | -1528.217 eV | 0.46% | Download CIF |
| MACE-OFF | C2/c (15) | 21.161 | 9.138 | 12.924 | 90.00 | 118.89 | 90.00 | -181399.382 kJ/mol | 0.34% | Download CIF |
| UMA Best | C2/c (15) | 21.210 | 9.121 | 12.923 | 90.00 | 116.16 | 90.00 | -1523.380 eV | 0.03% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.037 | 8.984 | 12.832 | 90.00 | 118.53 | 90.00 | -1528.198 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.788 | 9.084 | 12.821 | 90.00 | 120.00 | 90.00 | -181399.360 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.159 | 9.136 | 12.537 | 90.00 | 122.18 | 90.00 | -1522.535 eV | 2.61% | 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.