deepmodeling / DMFFLinks
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
☆174Updated last month
Alternatives and similar repositories for DMFF
Users that are interested in DMFF are comparing it to the libraries listed below
Sorting:
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆95Updated 3 weeks ago
- A collection of Nerual Network Models for chemistry☆134Updated this week
- Force fields produced by the Open Force Field Initiative☆149Updated last month
- MACE foundation models (MP, OMAT, Matpes)☆111Updated 2 months ago
- An object-aware diffusion model for generating chemical reactions☆126Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 11 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆109Updated this week
- Conversion tool for molecular simulations☆199Updated 11 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆152Updated 3 weeks ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆107Updated last month
- Molecular structure optimizer☆118Updated 2 years ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 weeks ago
- High level API for using machine learning models in OpenMM simulations☆109Updated 2 months ago
- i-PI: a universal force engine☆258Updated this week
- scalable molecular simulation☆136Updated 3 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆179Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- the simple alchemistry library☆215Updated 2 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆276Updated last week
- automated reaction profile generation☆181Updated 3 weeks ago
- Collective variables library for molecular simulation and analysis programs☆223Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated last week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆53Updated 3 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆42Updated this week
- molSimplify code☆189Updated this week
- Gromacs to Lammps simulation converter☆79Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆157Updated last week
- Tool to build force field input files for molecular simulation☆169Updated 3 months ago
- Generating Deep Potential with Python☆67Updated this week
- AI-enhanced computational chemistry☆90Updated last week