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/c (15) | 30.703 | 5.788 | 24.042 | 90.00 | 113.98 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.309 | 5.665 | 23.908 | 90.00 | 114.56 | 90.00 | -2708.116 eV | 0.71% | Download CIF |
| MACE-OFF | C2/c (15) | 29.481 | 5.537 | 23.525 | 90.00 | 112.15 | 90.00 | -258183.496 kJ/mol | 1.91% | Download CIF |
| UMA Best | C2/c (15) | 30.306 | 5.712 | 23.988 | 90.00 | 113.49 | 90.00 | -2699.425 eV | 0.52% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.391 | 5.358 | 24.159 | 90.00 | 114.54 | 90.00 | -2706.908 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.195 | 5.238 | 23.942 | 90.00 | 113.36 | 90.00 | -258182.380 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.038 | 5.371 | 24.223 | 90.00 | 114.24 | 90.00 | -2699.004 eV | 2.08% | 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.