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) | 18.546 | 5.729 | 24.778 | 90.00 | 102.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.827 | 5.561 | 23.450 | 90.00 | 95.60 | 90.00 | -1614.350 eV | 2.69% | Download CIF |
| MACE-OFF | C2/c (15) | 18.077 | 5.582 | 24.243 | 90.00 | 100.88 | 90.00 | -210684.888 kJ/mol | 1.38% | Download CIF |
| UMA Best | C2/c (15) | 18.540 | 5.727 | 24.779 | 90.00 | 102.74 | 90.00 | -1605.345 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.686 | 5.809 | 22.860 | 90.00 | 99.82 | 90.00 | -1614.220 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.269 | 5.608 | 24.111 | 90.00 | 101.34 | 90.00 | -210684.697 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.481 | 5.736 | 24.728 | 90.00 | 102.31 | 90.00 | -1604.865 eV | 0.15% | 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.