deepmodeling / DMFFLinks
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
☆181Updated this week
Alternatives and similar repositories for DMFF
Users that are interested in DMFF are comparing it to the libraries listed below
Sorting:
- A unified framework for machine learning collective variables for enhanced sampling simulations☆127Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆193Updated 3 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- Python Suite for Advanced General Ensemble Simulations☆91Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- automated reaction profile generation☆194Updated last month
- scalable molecular simulation☆139Updated last month
- Molecular structure optimizer☆127Updated 2 years ago
- AI-enhanced computational chemistry☆118Updated 3 weeks ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- A collection of Neural Network Models for chemistry☆173Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 3 weeks ago
- Conversion tool for molecular simulations☆215Updated last year
- High level API for using machine learning models in OpenMM simulations☆132Updated 2 weeks ago
- Light-weight tight-binding framework☆171Updated this week
- A package for atom-typing as well as applying and disseminating forcefields☆137Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆124Updated last month
- Gromacs to Lammps simulation converter☆86Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆58Updated 2 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆159Updated 5 months ago
- Force fields produced by the Open Force Field Initiative☆170Updated 2 weeks ago
- Molecular Orbital PACkage☆162Updated last month
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆64Updated 9 months ago
- A Python library for building atomic neural networks☆120Updated last month
- Tinker: Software Tools for Molecular Design☆153Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆161Updated 2 weeks ago
- molSimplify code☆200Updated last month
- a package for developing machine learning-based chemically accurate energy and density functional models☆116Updated 7 months ago