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) | 3.758 | 12.067 | 15.805 | 90.00 | 90.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.865 | 12.111 | 15.899 | 90.00 | 92.65 | 90.00 | -493.148 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 3.927 | 11.858 | 14.933 | 90.00 | 93.61 | 90.00 | -61906.363 kJ/mol | 2.22% | Download CIF |
| UMA Best | P21/c (14) | 3.851 | 12.195 | 15.802 | 90.00 | 91.34 | 90.00 | -492.216 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.921 | 12.023 | 16.199 | 90.00 | 96.10 | 90.00 | -493.159 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.788 | 11.539 | 12.964 | 90.00 | 95.75 | 90.00 | -61906.155 kJ/mol | 8.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.060 | 12.218 | 15.170 | 90.00 | 90.81 | 90.00 | -492.178 eV | 2.22% | 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.