Alternatives and similar repositories for DISCOTRESS:

Users that are interested in DISCOTRESS are comparing it to the libraries listed below

• DavidMichaelH / statistical-mechanics-models
  Statistical mechanics models such as random cluster models, random growth models and related processes.
  ☆12Updated last month
• blondegeek / e3nn_symm_breaking
  Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"
  ☆14Updated 4 years ago
• choderalab / integrator-benchmark
  Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…
  ☆12Updated 6 years ago
• usnistgov / feasst
  The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…
  ☆35Updated 2 weeks ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• tsudalab / MDTS
  Materials Design by Monte Carlo Tree Search
  ☆34Updated 3 years ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• Allen-Tildesley / corrections
  Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…
  ☆31Updated last year
• BioKT / MasterMSM
  Python package for generating Markov state models
  ☆18Updated 2 years ago
• bjmorgan / lattice_mc
  Lattice gas Monte Carlo simulation code
  ☆29Updated 4 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆14Updated 10 months ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆24Updated 8 years ago
• molsturm / molsturm
  A modular electronic structure theory code
  ☆21Updated 6 years ago
• gitesei / willard-chandler
  Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …
  ☆11Updated 5 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated last week
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆15Updated 9 months ago
• askeys / tutorials
  Computational Statistical Mechanics Tutorials
  ☆13Updated 12 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• ehthiede / PyEDGAR
  ☆10Updated 4 years ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆16Updated 2 years ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆36Updated 8 months ago
• nwchemgit / nwchem-wiki
  NWChem Documentation
  ☆36Updated last month
• digital-chemistry-laboratory / libdlfind
  libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
  ☆16Updated 10 months ago
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆35Updated 2 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆27Updated 3 weeks ago
• matthewghgriffiths / fastoverlap
  Algorithms for fast alignment of structures in finite and periodic systems.
  ☆11Updated 2 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated 11 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆15Updated last year
• RodrigoAVargasHdz / huxel
  Huxel: Huckel model + JAX (parameter optimization)
  ☆10Updated 2 years ago