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) | 23.802 | 6.925 | 10.469 | 90.00 | 108.29 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.623 | 6.159 | 10.651 | 90.00 | 103.24 | 90.00 | -1146.023 eV | 3.18% | Download CIF |
| MACE-OFF | C2/c (15) | 23.253 | 6.744 | 10.302 | 90.00 | 107.72 | 90.00 | -96686.189 kJ/mol | 1.14% | Download CIF |
| UMA Best | C2/c (15) | 23.809 | 6.926 | 10.472 | 90.00 | 108.30 | 90.00 | -1143.471 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.062 | 6.570 | 10.831 | 90.00 | 105.46 | 90.00 | -1145.399 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.598 | 6.546 | 10.667 | 90.00 | 106.64 | 90.00 | -96685.936 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.201 | 6.688 | 10.788 | 90.00 | 106.85 | 90.00 | -1143.320 eV | 1.49% | 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.