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 | P21/c (14) | 12.762 | 23.370 | 9.220 | 90.00 | 102.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.818 | 23.529 | 8.651 | 90.00 | 104.91 | 90.00 | -1808.521 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 12.512 | 22.829 | 9.006 | 90.00 | 102.21 | 90.00 | -181346.270 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 12.748 | 23.220 | 9.183 | 90.00 | 102.46 | 90.00 | -1800.311 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.853 | 23.502 | 8.655 | 90.00 | 105.15 | 90.00 | -1808.512 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.612 | 22.688 | 9.059 | 90.00 | 103.51 | 90.00 | -181346.156 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.893 | 22.940 | 9.212 | 90.00 | 104.10 | 90.00 | -1800.008 eV | 0.64% | 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.