105 Open source projects that are alternatives of or similar to SCEMa

Tool to build force field input files for molecular simulation.

The source of the votca-csg and xtp packages

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

ExaDG - High-Order Discontinuous Galerkin for the Exa-Scale

Software Suite for Advanced General Ensemble Simulations

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

Tensorflow + Molecules = TensorMol

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

Pytorch differentiable molecular dynamics

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

The ESPResSo package

MATLAB Toolbox for Handling 2D and 3D FEM Meshes

Utilities for importing FEM meshes to Mathematica

Notes on finite element method

This is a plant/farming simulator based on Finite Element Method, which targets crops in fields. This software provides multi-physical simulations of agriculture for canopies, plants, and organs for farmers, breeders, and agronomists. Please try and give us feedback. This github-page is a mirror of the following gitlab-page.

The chemistry library you were waiting for

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

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

CALFEM - a finite element toolbox for MATLAB

custom LAMMPS fix used for Brownian Dynamics Simulation (Overdamped Langevin)

Universal extensible molecular simulation engine

🏗 Statistical models for biomolecular dynamics 🏗

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

Universal modeling and simulation of fluid dynamics upon machine learning

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

Collective variables module for molecular simulation and analysis programs

pyMOR - Model Order Reduction with Python

LOOS: a lightweight object-oriented structure analysis library

LAMMPS interface for phonon calculations using phonopy

Contact map analysis for biomolecules; based on MDTraj

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

Packmol - Initial configurations for molecular dynamics simulations

Folding@home GPU benchmark

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

🚂 Python API for Emma's Markov Model Algorithms 🚂

Modeling molecular ensembles with scalable data structures and parallel computing

Development version of plumed 2

The C++ ELEMENTS library contains a suite of sub-libraries to support mathematical functions (elements), data representations (MATAR), and novel mesh classes (geometry and SWAGE) to support a very broad range of element types, numerical methods, and mesh connectivity data structures useful for computational physics and engineering.

Variational Autoencoder for Dimensionality Reduction of Time-Series

Weighted Ensemble simulation framework in Python

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

Molecular dynamics simulation software

the simple alchemistry library

Notebook-integrated tools for molecular simulation and visualization

FEAPpv -- free personal version of the FEAP

Powerful, efficient particle trajectory analysis in scientific Python.

FreeFEM website

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.

A ToolKit library for deal.II

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

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

Molecular simulation in Julia

Physical validation of molecular simulations

[email protected] COVID-19 efforts

Quantum mechanic mass spectrometry calculation program

Finite Element tools in Julia

Monte Carlo and Molecular Dynamics Simulation Package

A hierarchical, component based molecule builder

High-performance operations for neural network potentials

Mirror of GetFEM repository