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) | 20.346 | 8.375 | 18.559 | 90.00 | 122.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.771 | 8.219 | 18.333 | 90.00 | 118.75 | 90.00 | -1702.435 eV | 1.33% | Download CIF |
| MACE-OFF | C2/c (15) | 19.517 | 8.329 | 18.276 | 90.00 | 121.61 | 90.00 | -242328.939 kJ/mol | 1.11% | Download CIF |
| UMA Best | C2/c (15) | 20.349 | 8.376 | 18.565 | 90.00 | 122.52 | 90.00 | -1690.510 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.770 | 8.220 | 18.335 | 90.00 | 118.63 | 90.00 | -1702.436 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.558 | 8.306 | 17.600 | 90.00 | 120.65 | 90.00 | -242328.814 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.947 | 8.352 | 18.336 | 90.00 | 121.63 | 90.00 | -1690.191 eV | 0.65% | 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.