@theochem
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theochem

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  • Stars
    star
    832
  • Global Org. Rank 17,399 (Top 6 %)
  • Registered over 13 years ago
  • Most used languages
    Python
         61.3 %
    C++
         16.1 %
    Jupyter Notebook
         16.1 %
    Cuda     3.2 %
    Julia
         3.2 %

Top repositories

1

iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Python
131
star
2

tinydft

A minimalistic atomic Density Functional Theory (DFT) code
Python
116
star
3

procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
Python
109
star
4

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems
Python
94
star
5

chemtools

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
Python
48
star
6

grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
Python
43
star
7

B3DB

A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
Jupyter Notebook
42
star
8

gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
Jupyter Notebook
38
star
9

ModelHamiltonian

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
Python
26
star
10

Selector

Python library of algorithms for selecting diverse subsets of data for machine-learning.
Jupyter Notebook
22
star
11

denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe
Python
19
star
12

fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
Python
17
star
13

AtomDB

An Extended Periodic Table of Neutral and Charged Atomic Species
Jupyter Notebook
16
star
14

PyCI

A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
C++
14
star
15

gopt

Python library for optimizing molecular structures and determining chemical reaction pathways.
Python
11
star
16

B3clf

Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
Python
8
star
17

cgbasis

C++ library for Gaussian basis function evaluation & integrals
C++
8
star
18

.github

Guidelines for various activities and initiative with QC-Devs
7
star
19

BFit

Fit a convex sum of positive basis functions to any probability distribution
Python
6
star
20

derivcheck

Derivcheck provides a robust and very sensitive checker of analytic partial derivates
Python
6
star
21

cuGBasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Cuda
5
star
22

roberto

Collection of configurable development workflows
Python
5
star
23

matrix-permanent

Evaluates the permanent of a (possibly rectangular) matrix
C++
4
star
24

meanfield

HORTON module for SCF and HF/DFT methods
Python
4
star
25

cgrid

C++ version of horton (2.x) grid functionality
C++
4
star
26

horton3

HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable features for quantum chemistry, thereby extending the functionality that was previously available in HORTON 2.x
Jupyter Notebook
4
star
27

periodic

Constants related to atomic elements
Python
2
star
28

cardboardlint

Cheap lint solution for PRs
Python
2
star
29

resummation

Python
2
star
30

NICE.jl

Julia
2
star
31

AtomDBdata

Data for AtomDB
2
star
32

cellcutoff

Library for periodic boundary conditions and real-space cutoff calculations
C++
1
star
33

romin

Robust Minimizer๏ฟผ using DIIS
Python
1
star