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) | 12.796 | 10.602 | 12.944 | 90.00 | 103.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.153 | 10.287 | 13.047 | 90.00 | 101.93 | 90.00 | -960.496 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 12.796 | 10.250 | 12.995 | 90.00 | 105.02 | 90.00 | -219384.497 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 12.933 | 10.702 | 13.081 | 90.00 | 103.19 | 90.00 | -969.054 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.544 | 10.417 | 12.442 | 90.00 | 102.54 | 90.00 | -960.232 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.304 | 9.881 | 13.066 | 90.00 | 107.52 | 90.00 | -219384.413 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.493 | 10.504 | 12.996 | 90.00 | 105.46 | 90.00 | -969.009 eV | 1.34% | 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.