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) | 8.207 | 8.207 | 10.011 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P3121 (152) | 7.956 | 7.956 | 10.220 | 90.00 | 90.00 | 120.00 | -380.045 eV | 1.37% | Download CIF |
| MACE-OFF | P3121 (152) | 8.107 | 8.107 | 9.900 | 90.00 | 90.00 | 120.00 | -42104.229 kJ/mol | 0.59% | Download CIF |
| UMA Best | P3121 (152) | 8.217 | 8.217 | 10.014 | 90.00 | 90.00 | 120.00 | -377.778 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 7.966 | 8.005 | 10.380 | 79.23 | 88.29 | 60.32 | -380.238 eV | 8.20% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.058 | 8.081 | 9.880 | 91.37 | 97.99 | 119.74 | -42104.279 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P1 (1) | 8.241 | 8.289 | 10.334 | 81.66 | 89.09 | 60.45 | -377.740 eV | 7.14% | 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.