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6 search results found

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

Monte Carlo and Molecular Dynamics Simulation Package

Chemcoord ⭐ 58

A python module for manipulating cartesian and internal coordinates.

Hartreefock ⭐ 41

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Haskell Abinitio ⭐ 14

contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method

Vqmcmolecule ⭐ 11

Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

A code for calculating MBTR molecule/crystal structure representation. (https://arxiv.org/abs/1704.06439)

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