ehthiede / PyEDGARLinks
☆10Updated 4 years ago
Alternatives and similar repositories for PyEDGAR
Users that are interested in PyEDGAR are comparing it to the libraries listed below
Sorting:
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated last week
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Updated last year
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 10 months ago
- Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…☆13Updated 7 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- Implementation of a machine learned density functional☆35Updated last year
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆34Updated 2 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- ARC - Automatic Rate Calculator☆46Updated this week
- Massively parallel hybrid particle-field molecular dynamics in Python.☆27Updated 9 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆48Updated 11 months ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆12Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- The future of Packmol☆35Updated 3 weeks ago
- A HOOMD-blue component for soft matter simulations.☆23Updated 2 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 3 weeks ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆17Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆20Updated 8 months ago
- Winter is coming...☆12Updated 6 years ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 8 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- Computational Chemistry☆19Updated 5 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago