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3dmol.js

WebGL accelerated JavaScript molecular graphics library

3ob

DFTB 3ob parameters

abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

abacus-orbitals

abics

ab-Initio Configuration Sampling tool kit (abICS)

abin

Multipurpose ab initio MD program.

abipy

Open-source library for analyzing the results produced by ABINIT

absorption-spectrum

Producing absorption spectra using electric-dipole moment data from real-time time-dependent electronic structrure calculations.

accdb

A Computational Chemistry DataBase

accquarel

An Very Old Realtivistic Quantum Chemistry CODE

acopy

A Python implementation of the Ant Colony Optimization Meta-Heuristic

acpdb

Database interface program for the development of ACPs

adaherf

Adaptative Hybrid Extreme Rotation Forest (AdaHERF)

adc_ottawa

ADC(2) electronic structure code

adcc

adcc: Seamlessly connect your QC program to ADC

advanced-machine-learning

Machine Learning classifiers and examples from the graduate class at Stony Brook with Prof. Leman Akoglu. Adaboost, EM, HMM, KNN, Naive Bayes vs. Logistic Regression.

aepm

Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"

afd_5.3

Adaptive finite differencing archives for versions 5.2 and 5.3.

afnmr

Tools to compute NMR chemical shifts for biomolecules

agf2-ext

Extensions to the PySCF AGF2 module

agz7

Amons with up to 7 heavy atoms for GDB7 and ZINC

ai2-kit

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

ai_energies

Ab Initio Energies

aiida-gaussian-datatypes

AiiDA Plugin for Gaussian Basissets and Pseudopotentials

aimdfragmentation

A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

aimnet2

aims2vasp

A simple bash script to convert FHI-aims geometry.in files to a VASP-compatible format

aims_dosband

Plot Band structure and DOS from FHI-aims outputfiles via xmgrace.

aimsprop

A repository for the representation and manipulation of AIMS-type trajectories, particularly for use in computing time-dependent properties (bond lengths, angles, torsions, X-ray scattering, UED, photoelectron, UV-Vis, etc) in a semi-uniform manner.

aimstools

Personal collection of scripts to handle FHI-aims calculations.