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) | 12.493 | 5.936 | 22.661 | 90.00 | 99.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.057 | 5.760 | 22.555 | 90.00 | 100.86 | 90.00 | -1172.706 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.232 | 5.740 | 22.346 | 90.00 | 99.89 | 90.00 | -119105.562 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 12.379 | 5.857 | 22.653 | 90.00 | 100.03 | 90.00 | -1166.440 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.986 | 5.760 | 22.708 | 90.00 | 100.29 | 90.00 | -1172.692 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.132 | 5.733 | 22.496 | 90.00 | 99.35 | 90.00 | -119105.543 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.140 | 5.858 | 23.011 | 90.00 | 98.92 | 90.00 | -1166.303 eV | 1.04% | 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.