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 | P-1 (2) | 10.236 | 10.888 | 14.978 | 98.56 | 101.49 | 104.74 | - | - | Download CIF |
| MACE | P-1 (2) | 9.578 | 10.674 | 14.215 | 101.00 | 98.77 | 100.11 | -990.139 eV | 3.15% | Download CIF |
| MACE-OFF | P-1 (2) | 10.078 | 10.658 | 14.450 | 98.15 | 101.24 | 104.64 | -117353.910 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 10.196 | 10.866 | 14.853 | 98.49 | 101.47 | 104.44 | -985.343 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.608 | 10.643 | 14.396 | 101.62 | 99.38 | 100.43 | -990.118 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.041 | 10.722 | 14.608 | 99.75 | 102.24 | 104.13 | -117353.897 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.957 | 11.045 | 15.118 | 101.53 | 102.76 | 103.48 | -985.274 eV | 1.36% | 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.