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 | Pbca (61) | 7.134 | 19.290 | 25.415 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.730 | 19.201 | 25.271 | 90.00 | 90.00 | 90.00 | -2277.502 eV | 1.12% | Download CIF |
| MACE-OFF | Pbca (61) | 6.878 | 19.141 | 25.217 | 90.00 | 90.00 | 90.00 | -263109.565 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pbca (61) | 7.255 | 19.151 | 25.520 | 90.00 | 90.00 | 90.00 | -2262.262 eV | 0.47% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.922 | 18.791 | 24.789 | 90.00 | 90.00 | 90.00 | -2276.510 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.948 | 18.952 | 24.716 | 90.00 | 90.00 | 90.00 | -263109.463 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.402 | 18.871 | 25.173 | 90.00 | 90.00 | 90.00 | -2261.644 eV | 1.15% | 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.