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) | 31.513 | 10.706 | 12.027 | 90.00 | 99.80 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.548 | 10.006 | 10.677 | 90.00 | 94.28 | 90.00 | -1317.057 eV | 4.02% | Download CIF |
| MACE-OFF | C2/c (15) | 33.538 | 10.829 | 10.440 | 90.00 | 101.40 | 90.00 | -137405.167 kJ/mol | 3.61% | Download CIF |
| UMA | C2/c (15) | 34.071 | 10.843 | 10.662 | 90.00 | 98.83 | 90.00 | -1316.078 eV | 3.55% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.971 | 10.101 | 10.663 | 90.00 | 100.45 | 90.00 | -1317.025 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.057 | 10.111 | 11.079 | 90.00 | 117.65 | 90.00 | -137405.985 kJ/mol | 9.95% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 33.152 | 10.479 | 11.412 | 90.00 | 98.90 | 90.00 | -1315.834 eV | 2.16% | 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.