orlandoacevedo / MCGPUView external linksLinks
An open source GPU-enabled Monte Carlo program (MCGPU) that aims to routinely simulate chemical systems containing thousands to potentially millions of atoms.
☆25Oct 26, 2018Updated 7 years ago
Alternatives and similar repositories for MCGPU
Users that are interested in MCGPU are comparing it to the libraries listed below
Sorting:
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 4 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆22Mar 7, 2025Updated 11 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Chemical Processes Control☆12Dec 9, 2025Updated 2 months ago
- Chemical Processes Instrumentation☆14Jun 3, 2023Updated 2 years ago
- Code used in the scientific article: Consequential life cycle assessment of carbon capture and utilization technologies within the chemic…☆13Apr 28, 2021Updated 4 years ago
- ☆10Jun 7, 2023Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- FreeCT is open source reconstruction software for clinical 3rd generation, fan-beam CT☆36Jun 25, 2022Updated 3 years ago
- CBE 30338 Chemical Process Control☆14Feb 27, 2024Updated last year
- ☆10Mar 5, 2025Updated 11 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Updated this week
- Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…☆13Jul 3, 2023Updated 2 years ago
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 5 years ago
- ☆11Nov 20, 2025Updated 2 months ago
- GPU-accelerated Monte Carlo x-ray transport code to simulate medical x-ray imaging devices.☆93Jan 13, 2024Updated 2 years ago
- 化工产品品质智能预测算法☆11Dec 10, 2018Updated 7 years ago
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- Repository for the paper "Bayesian Model Selection of Lithium-Ion Battery Models via Bayesian Quadrature"☆14Apr 3, 2024Updated last year
- This is a short introduction to data analysis in Jupyter notebooks for chemical engineering students.☆11Mar 16, 2022Updated 3 years ago
- ☆11Apr 16, 2021Updated 4 years ago
- Many-Body Perturbation solvers for Green project☆13Updated this week
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Jun 4, 2025Updated 8 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated last year
- This code has been expired, buy it from Telegram☆11Sep 18, 2022Updated 3 years ago
- A free, open-source tool for modeling chemical reaction networks in Python☆13Jan 16, 2024Updated 2 years ago
- Directed Acyclic Graphs With Modern Fortran☆11May 25, 2023Updated 2 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 2 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆13Apr 15, 2024Updated last year
- ☆12Oct 9, 2025Updated 4 months ago
- Gen AI Demo☆19Dec 16, 2025Updated last month
- chemical master equation solver☆16May 2, 2018Updated 7 years ago
- xSPDE is an extensible toolbox for solving Stochastic Partial Differential Equations.☆12Mar 9, 2025Updated 11 months ago
- ☆14Apr 25, 2023Updated 2 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- ☆12Sep 24, 2020Updated 5 years ago