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) | 9.256 | 10.241 | 10.674 | 64.77 | 74.00 | 88.85 | - | - | Download CIF |
| MACE | P-1 (2) | 9.605 | 10.018 | 10.154 | 66.55 | 88.80 | 74.15 | -576.241 eV | 4.70% | Download CIF |
| MACE-OFF | P-1 (2) | 9.120 | 10.201 | 10.637 | 64.50 | 72.52 | 86.22 | -80222.148 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 9.269 | 10.250 | 10.692 | 64.72 | 73.93 | 88.76 | -575.566 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.860 | 9.945 | 9.946 | 73.86 | 67.09 | 88.81 | -576.270 eV | 4.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.079 | 10.274 | 10.461 | 65.21 | 72.06 | 86.03 | -80222.154 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.347 | 10.309 | 10.646 | 64.29 | 73.83 | 88.53 | -575.579 eV | 0.41% | 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.