yuanqing-wang / scotchLinks
Scientific Computing from Scratch
☆11Updated last month
Alternatives and similar repositories for scotch
Users that are interested in scotch are comparing it to the libraries listed below
Sorting:
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- MLP training for molecular systems☆54Updated last week
- A template for Python packages. Developed by the @quantum-accelerators☆64Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- ☆43Updated 2 months ago
- ☆15Updated 4 years ago
- Δ-QML for medicinal chemistry☆104Updated 6 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Python program for modelling and simulating polymers.☆39Updated last month
- AIMNet-NSE model☆46Updated last year
- ☆64Updated 3 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ☆126Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ☆65Updated 4 months ago
- tmQM dataset files☆58Updated 8 months ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Automated calculation of cavity in molecular cages☆23Updated 8 months ago
- TUPÃ: Electric field analyses for molecular simulations☆23Updated 6 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- a curated list of resources for everyone interested in learning about digital chemistry☆31Updated 2 months ago
- The architector python package - for 3D metal complex design. C22085☆71Updated 3 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated this week
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 2 months ago