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) | 15.746 | 9.373 | 11.304 | 90.00 | 100.19 | 90.00 | - | - | Download CIF |
| MACE Best | C2 (5) | 15.456 | 9.309 | 10.863 | 90.00 | 100.02 | 90.00 | -1042.101 eV | 1.09% | Download CIF |
| MACE-OFF | C2 (5) | 14.962 | 9.688 | 11.225 | 90.00 | 97.12 | 90.00 | -130446.139 kJ/mol | 1.79% | Download CIF |
| UMA | C2 (5) | 15.414 | 9.550 | 11.411 | 90.00 | 97.31 | 90.00 | -1036.097 eV | 1.09% | Download CIF |
| GAFF+MACE | C2 (5) | 14.056 | 9.797 | 11.203 | 90.00 | 94.64 | 90.00 | -1041.504 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.903 | 9.459 | 11.194 | 90.00 | 95.64 | 90.00 | -130445.787 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | C2 (5) | 15.081 | 9.681 | 11.392 | 90.00 | 96.23 | 90.00 | -1036.193 eV | 1.75% | 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.