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) | 7.992 | 9.179 | 20.018 | 90.00 | 100.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.399 | 9.111 | 19.178 | 90.00 | 101.86 | 90.00 | -914.964 eV | 2.21% | Download CIF |
| MACE-OFF | P21/c (14) | 7.681 | 9.137 | 19.239 | 90.00 | 102.52 | 90.00 | -103854.513 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 7.944 | 9.157 | 19.957 | 90.00 | 100.58 | 90.00 | -910.654 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.429 | 9.156 | 19.156 | 90.00 | 102.93 | 90.00 | -914.956 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.658 | 9.125 | 19.308 | 90.00 | 104.03 | 90.00 | -103854.523 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.824 | 9.248 | 19.768 | 90.00 | 104.28 | 90.00 | -910.659 eV | 1.06% | 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.