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) | 8.059 | 16.316 | 10.532 | 90.00 | 110.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.705 | 16.723 | 9.717 | 90.00 | 115.52 | 90.00 | -686.000 eV | 7.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.774 | 14.328 | 10.720 | 90.00 | 109.01 | 90.00 | -130948.891 kJ/mol | 3.06% | Download CIF |
| UMA | P21/c (14) | 8.325 | 16.712 | 10.906 | 90.00 | 114.47 | 90.00 | -889.502 eV | 1.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.006 | 18.418 | 10.256 | 90.00 | 109.36 | 90.00 | -892.984 eV | 4.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.486 | 17.752 | 10.326 | 90.00 | 109.37 | 90.00 | -131660.384 kJ/mol | 3.09% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.113 | 16.863 | 10.890 | 90.00 | 111.30 | 90.00 | -889.378 eV | 1.31% | 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.