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) | 23.485 | 5.924 | 21.656 | 90.00 | 115.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.683 | 5.619 | 19.612 | 90.00 | 110.19 | 90.00 | -1828.363 eV | 4.49% | Download CIF |
| MACE-OFF | C2/c (15) | 22.682 | 5.788 | 21.534 | 90.00 | 114.92 | 90.00 | -197644.982 kJ/mol | 1.11% | Download CIF |
| UMA Best | C2/c (15) | 23.490 | 5.926 | 21.662 | 90.00 | 115.61 | 90.00 | -1816.124 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.623 | 12.928 | 19.871 | 104.47 | 98.13 | 102.56 | -913.960 eV | 37.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.820 | 11.885 | 19.703 | 79.45 | 81.51 | 75.83 | -98822.256 kJ/mol | 36.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.912 | 12.352 | 19.859 | 96.53 | 98.56 | 103.85 | -907.833 eV | 35.40% | 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.