christofgehrig commited on
Commit
47d2aa7
·
verified ·
1 Parent(s): f32e334

fix dataset card range rendering

Browse files
Files changed (1) hide show
  1. README.md +3 -6
README.md CHANGED
@@ -14,13 +14,10 @@ size_categories:
14
  # QMugsBin0X geometries
15
 
16
  This dataset contains 181,898 nonequilibrium molecular geometries derived from
17
- QMugs molecules with 10--15 heavy atoms. These are the structures for which
18
  Kohn--Sham calculations converged and labels were generated. The 31,582 raw
19
  geometries with nonconverged Kohn--Sham calculations are not included.
20
 
21
- This repository contains geometries only: no perturbed-Fock data,
22
- electronic-structure labels, energies, or forces are included.
23
-
24
  ## Generation
25
 
26
  For each selected QMugs conformer, a Hessian was calculated at the xTB GFN-FF
@@ -58,8 +55,8 @@ Cartesian coordinates are in angstrom. Every XYZ comment line is
58
 
59
  - Structures: 181,898
60
  - Total atoms: 4,731,831
61
- - Atoms per structure: 12--46 (mean 26.0137)
62
- - Heavy atoms per structure: 10--15
63
  - Elements: H, C, N, O, F
64
 
65
  | Split | Structures |
 
14
  # QMugsBin0X geometries
15
 
16
  This dataset contains 181,898 nonequilibrium molecular geometries derived from
17
+ QMugs molecules with 10-15 heavy atoms. These are the structures for which
18
  Kohn--Sham calculations converged and labels were generated. The 31,582 raw
19
  geometries with nonconverged Kohn--Sham calculations are not included.
20
 
 
 
 
21
  ## Generation
22
 
23
  For each selected QMugs conformer, a Hessian was calculated at the xTB GFN-FF
 
55
 
56
  - Structures: 181,898
57
  - Total atoms: 4,731,831
58
+ - Atoms per structure: 12-46 (mean 26.0137)
59
+ - Heavy atoms per structure: 10-15
60
  - Elements: H, C, N, O, F
61
 
62
  | Split | Structures |