For advanced physics-driven combined with neural network enhancement force field.
☆19Mar 9, 2026Updated 5 months ago
Alternatives and similar repositories for PhyNEO
Users that are interested in PhyNEO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆46Jun 9, 2026Updated 2 months ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆51Aug 4, 2026Updated last week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 5 years ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated 3 weeks ago
- Code with CliqueFlowmer model for Optimal Computational Materials Discovery☆17Apr 21, 2026Updated 3 months ago
- Examples for the freud library.☆15Aug 5, 2026Updated last week
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Sep 27, 2022Updated 3 years ago
- J. Comp. Chem. 2020, 41, 790-799☆12Nov 21, 2019Updated 6 years ago
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆101Jun 6, 2026Updated 2 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- Scripts for building binary release bundle for Linux and Mac.☆11Feb 12, 2024Updated 2 years ago
- ☆12Apr 16, 2021Updated 5 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Large Language Model--大模型学习笔记☆13Feb 11, 2026Updated 6 months ago
- A collection of scripts for producing and analyzing simulations, for computational materials science.☆11Jun 10, 2015Updated 11 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 6 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆20Dec 4, 2025Updated 8 months ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago
- ☆20Nov 19, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 months ago
- ☆18Jul 6, 2023Updated 3 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Jul 29, 2026Updated 2 weeks ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated 10 months ago
- ☆15May 1, 2025Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Public releases of the NeuralIL differentiable neural-network force field☆14Sep 10, 2024Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- ☆12Oct 9, 2025Updated 10 months ago