120 Open source projects that are alternatives of or similar to sGDML

SchNetPack - Deep Neural Networks for Atomistic Systems

In silico chemical library engine for high-accuracy chemical property prediction

quantum-dynamics-hub.github.io/libra/index.html

Notebook-integrated tools for molecular simulation and visualization

A curated list of Python packages related to chemistry

Tensorflow + Molecules = TensorMol

Gauge-including magnetically induced currents.

pyiron - an integrated development environment (IDE) for computational materials science.

The ESPResSo package

Periodic table, physical constants, and molecule parsing for quantum chemistry.

NequIP is a code for building E(3)-equivariant interatomic potentials

🏗 Statistical models for biomolecular dynamics 🏗

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

Variational Quantum Eigensolver with Fewer Qubits

The chemistry library you were waiting for

Contact map analysis for biomolecules; based on MDTraj

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

A Python library and command line interface for automated free energy calculations

Universal extensible molecular simulation engine

A package for atom-typing as well as applying and disseminating forcefields

End-To-End Molecular Dynamics (MD) Engine using PyTorch

QUICK: A GPU-enabled ab intio quantum chemistry software package

Collective variables module for molecular simulation and analysis programs

LOOS: a lightweight object-oriented structure analysis library

Quantum mechanic mass spectrometry calculation program

Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/

the simple alchemistry library

😎 A curated list of awesome Molecular Dynamics libraries, tools and software.

Modeling molecular ensembles with scalable data structures and parallel computing

Folding@home GPU benchmark

High-performance operations for neural network potentials

🚂 Python API for Emma's Markov Model Algorithms 🚂

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.

Development version of plumed 2

A hierarchical, component based molecule builder

Variational Autoencoder for Dimensionality Reduction of Time-Series

Weighted Ensemble simulation framework in Python

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Pytorch differentiable molecular dynamics

Deep Tensor Neural Network

Powerful, efficient particle trajectory analysis in scientific Python.

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.

Physical validation of molecular simulations

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

A PyMOL plugin for visualizing vibrations in molecules and solids

Molecular simulation in Julia

Molecular dynamics simulation software

[email protected] COVID-19 efforts

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Sup bois, here's my work

Monte Carlo and Molecular Dynamics Simulation Package

Public development project of the LAMMPS MD software package

a python package for the interfacial analysis of molecular simulations

Fermi quantum chemistry program

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Qball (also known as [email protected]) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

Tool to build force field input files for molecular simulation.

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)