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 | C2 (5) | 31.994 | 6.103 | 16.831 | 90.00 | 98.39 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 31.792 | 5.985 | 16.307 | 90.00 | 99.15 | 90.00 | -2034.908 eV | 1.02% | Download CIF |
| MACE-OFF | C2 (5) | 32.029 | 5.999 | 16.530 | 90.00 | 99.24 | 90.00 | -269012.948 kJ/mol | 0.68% | Download CIF |
| UMA Best | C2 (5) | 32.003 | 6.105 | 16.835 | 90.00 | 98.39 | 90.00 | -2024.326 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 34.301 | 5.610 | 16.927 | 90.00 | 102.95 | 90.00 | -2034.304 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 34.425 | 5.586 | 16.944 | 90.00 | 102.78 | 90.00 | -269012.535 kJ/mol | 3.19% | Download CIF |
| GAFF+UMA | C2 (5) | 34.465 | 5.683 | 17.353 | 90.00 | 103.16 | 90.00 | -2023.757 eV | 3.39% | 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.