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) | 22.897 | 10.133 | 8.970 | 90.00 | 106.16 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 22.163 | 9.937 | 8.705 | 90.00 | 106.68 | 90.00 | -1349.465 eV | 1.40% | Download CIF |
| MACE-OFF | C2 (5) | 22.263 | 9.789 | 8.849 | 90.00 | 106.42 | 90.00 | -148096.541 kJ/mol | 1.28% | Download CIF |
| UMA Best | C2 (5) | 22.636 | 10.096 | 8.993 | 90.00 | 106.17 | 90.00 | -1341.286 eV | 0.29% | Download CIF |
| GAFF+MACE | C2 (5) | 22.081 | 9.953 | 8.701 | 90.00 | 106.51 | 90.00 | -1349.478 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.141 | 9.789 | 8.872 | 90.00 | 106.51 | 90.00 | -148096.524 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | C2 (5) | 22.453 | 10.041 | 8.987 | 90.00 | 106.00 | 90.00 | -1341.288 eV | 0.52% | 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.