80 Open source projects that are alternatives of or similar to NNPOps

Python interface of cpptraj

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

Experiments with expanded ensembles to explore chemical space

UF3: a python library for generating ultra-fast interatomic potentials

Enables computations over a set of particles in N-dimensional space

MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

The source of the votca-csg and xtp packages

Teaching Utility for Classical Atomistic Simulation.

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

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

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

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

A hierarchical, component based molecule builder

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

🧬 An R package for visualizing molecular data in 3D

Graph Inference on MoLEcular Topology

Graph-based molecule modeling toolkit for cheminformatics

Clapeyron (formerly OpenSAFT) provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.