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) | 6.977 | 8.259 | 13.964 | 103.89 | 91.15 | 100.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.098 | 8.145 | 13.451 | 101.29 | 91.04 | 104.21 | -510.045 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 6.883 | 8.099 | 13.701 | 103.68 | 91.33 | 100.53 | -63328.116 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 6.959 | 8.244 | 13.922 | 103.72 | 91.23 | 100.81 | -509.135 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.207 | 8.248 | 13.421 | 101.06 | 91.42 | 107.12 | -510.072 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.895 | 7.939 | 13.733 | 102.45 | 92.60 | 99.27 | -63328.106 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.956 | 8.124 | 13.824 | 102.19 | 92.35 | 100.64 | -509.136 eV | 0.77% | 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.