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 | P-1 (2) | 4.540 | 10.820 | 19.708 | 80.04 | 86.24 | 87.08 | - | - | Download CIF |
| MACE | P-1 (2) | 4.521 | 10.717 | 19.575 | 81.28 | 87.50 | 87.31 | -656.498 eV | 0.60% | Download CIF |
| MACE-OFF | P-1 (2) | 4.381 | 10.667 | 19.747 | 79.35 | 85.53 | 88.21 | -75710.870 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 4.545 | 10.831 | 19.734 | 80.03 | 86.19 | 87.07 | -654.887 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.337 | 10.795 | 20.489 | 100.90 | 93.93 | 91.16 | -656.333 eV | 4.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.201 | 10.697 | 20.780 | 76.14 | 87.82 | 89.02 | -75710.775 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.264 | 10.890 | 21.258 | 101.67 | 93.33 | 91.40 | -654.639 eV | 5.49% | 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.