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) | 9.143 | 13.852 | 16.964 | 94.44 | 102.12 | 105.90 | - | - | Download CIF |
| MACE | P-1 (2) | 8.856 | 13.070 | 17.727 | 94.04 | 103.04 | 105.30 | -1329.706 eV | 2.39% | Download CIF |
| MACE-OFF | P-1 (2) | 8.984 | 13.540 | 16.795 | 95.27 | 102.80 | 104.87 | -147519.226 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 9.144 | 13.852 | 16.965 | 94.44 | 102.13 | 105.91 | -1323.656 eV | 0.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.938 | 13.425 | 16.551 | 93.27 | 104.66 | 101.93 | -1328.455 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.942 | 13.561 | 16.358 | 94.90 | 104.36 | 101.18 | -147519.064 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.169 | 13.757 | 16.734 | 93.81 | 103.26 | 105.27 | -1323.637 eV | 0.61% | 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.