XenonPy is a high-throughput material exploration framework based on machine learning technologies. This library can generate various chem/phys descriptors for machine learning to explore materials in virtual environment. Descriptors in matminer can be also used. Model training is done by PyTorch. Visualization tool for descriptor and transfer learning framework are also provided.
isqpr is an R package to find candidate molecules that has your desired chemical structures and chemical properties. SMILES (Simplified Molecular Input Line Entry Specification Syntax) is employed to represent chemical structures. To find candidate molecules, sequential Monte Carlo method generates new molecules, whose chemical properties are predicted by machine learning techniques.
Advance / NanoLabo is an integrated GUI which can graphically operates various calculation solvers such as Quantum ESPRESSO, LAMMPS, Advance / PHASE. It is easy to set modeling and calculation conditions by automatically searching information in typical materials databases such as Materials Project. Results calculated by solvers are graphically displayed instantaneously.
PolyParGen is a free web application that automatically generates OPLS force field for molecular dynamics calculations. It is possible to create OPLS-AA parameters of macromolecules such as fullerenes with complex crosslinking structures, graphene and cyclic molecules. The generated OPLS-AA force field parameter file in Gromacs format is automatically sent to users.
i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio (or force-field based) evaluation of the interactions between the atoms. This application includes a large number of sophisticated methods such as replica exchange molecular dynamics (REMD) and path integral molecular dynamics (PIMD). Inter-atomic forces can be computed by using external codes such as CP2K, Quantum ESPRESSO and LAMMPS.
DCA++ is a software framework to solve correlated electron problems with modern quantum cluster methods. This code provides a state of the art implementation of the dynamical cluster approximation (DCA) and its DCA+ extension. As the cluster solvers, DCA++ provides the continuous-time auxiliary field QMC (CT-AUX) , the continuous-time hybridization expansion (CT-HYB) restricted to single-site problems, the high temperature series expansion (HTS) and the exact diagonalization(ED).
QuCumber is an open-source Python package that implements neural-network quantum state reconstruction of many-body wavefunctions from measurement data such as magnetic spin projections, orbital occupation number. Given a training dataset of measurements, QuCumber discovers the most likely quantum state compatible with the measurements by finding the optimal set of parameters of a restricted Boltzmann machine (RBM).
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w2dynamics is a hybridization-expansion continuous-time (CT-HYB) quantum Monte Carlo package, developed jointly in Wien and Würzburg. Users can calculate local two- and four-pointfermionic Green’s functions of multi-orbital impurity models. This application also provides DMFT Python code and an interface to wannier90 generated Hamiltonians.
Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform written in Python. Users can perform mean-field and post-mean-field methods with standard Gaussian basis functions. This package also provides several interfaces to other software such as BLOCK and Libxc.
QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), orbital space auxiliary field QMC (AFQMC) and a number of other advanced QMC algorithms are implemented.