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) | 11.126 | 15.469 | 21.635 | 90.00 | 119.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.001 | 15.310 | 21.429 | 90.00 | 119.38 | 90.00 | -2179.718 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 10.894 | 15.165 | 21.206 | 90.00 | 119.42 | 90.00 | -216669.032 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 11.112 | 15.448 | 21.607 | 90.00 | 119.83 | 90.00 | -2172.658 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.036 | 15.520 | 21.152 | 90.00 | 120.11 | 90.00 | -2179.753 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.988 | 15.424 | 21.209 | 90.00 | 120.16 | 90.00 | -216668.863 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.123 | 15.636 | 21.397 | 90.00 | 120.54 | 90.00 | -2172.546 eV | 0.43% | 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.