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 | P1 (1) | 8.680 | 8.695 | 9.760 | 98.69 | 112.09 | 103.13 | - | - | Download CIF |
| MACE | P1 (1) | 8.072 | 8.203 | 9.504 | 99.32 | 112.33 | 103.21 | -397.139 eV | 2.64% | Download CIF |
| MACE-OFF | P1 (1) | 8.320 | 8.384 | 9.328 | 98.14 | 112.23 | 103.75 | -49375.575 kJ/mol | 2.15% | Download CIF |
| UMA | P1 (1) | 8.521 | 8.550 | 9.502 | 98.66 | 112.22 | 103.17 | -395.529 eV | 1.04% | Download CIF |
| GAFF+MACE | P1 (1) | 7.852 | 8.302 | 9.763 | 98.38 | 113.47 | 103.52 | -397.057 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.319 | 8.335 | 9.361 | 98.26 | 111.89 | 103.16 | -49375.543 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA Best | P1 (1) | 8.544 | 8.594 | 9.661 | 98.60 | 112.13 | 103.08 | -395.420 eV | 0.64% | 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.