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 | C2/c (15) | 28.898 | 11.082 | 12.214 | 90.00 | 110.18 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.653 | 10.960 | 11.958 | 90.00 | 108.67 | 90.00 | -2448.672 eV | 1.39% | Download CIF |
| MACE-OFF | C2/c (15) | 28.603 | 10.970 | 12.124 | 90.00 | 109.92 | 90.00 | -287112.733 kJ/mol | 0.48% | Download CIF |
| UMA Best | C2/c (15) | 28.900 | 11.083 | 12.215 | 90.00 | 110.17 | 90.00 | -2435.402 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.663 | 11.147 | 11.945 | 90.00 | 108.46 | 90.00 | -2449.199 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.022 | 10.895 | 12.040 | 90.00 | 109.93 | 90.00 | -287113.115 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.740 | 11.048 | 12.268 | 90.00 | 110.31 | 90.00 | -2435.347 eV | 0.23% | 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.