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 | P1 (1) | 6.032 | 10.887 | 10.925 | 115.14 | 92.02 | 97.68 | - | - | Download CIF |
| MACE Best | P1 (1) | 5.983 | 10.658 | 11.023 | 117.85 | 94.97 | 96.56 | -449.623 eV | 1.26% | Download CIF |
| MACE-OFF | P1 (1) | 5.852 | 10.398 | 10.641 | 64.68 | 79.50 | 89.76 | -42789.832 kJ/mol | 8.25% | Download CIF |
| UMA | P1 (1) | 5.957 | 10.897 | 10.914 | 116.46 | 96.57 | 92.45 | -447.649 eV | 1.27% | Download CIF |
| GAFF+MACE | P1 (1) | 6.064 | 10.505 | 11.041 | 117.45 | 95.14 | 97.29 | -449.630 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.800 | 10.432 | 10.647 | 65.51 | 80.36 | 89.83 | -42789.824 kJ/mol | 8.16% | Download CIF |
| GAFF+UMA | P1 (1) | 5.923 | 10.886 | 10.920 | 116.17 | 96.38 | 92.43 | -447.668 eV | 1.29% | 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.