UnderstandingMolecularSimulation / CaseStudiesLinks
☆25Updated 2 years ago
Alternatives and similar repositories for CaseStudies
Users that are interested in CaseStudies are comparing it to the libraries listed below
Sorting:
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 11 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆68Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆49Updated 2 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- A simple Lennard-Jones molecular dynamics software☆28Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Introductory lectures in atomistic machine learning☆18Updated 2 months ago
- The course materials for "Machine Learning in Chemistry 101"☆82Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Force-field-enhanced Neural Networks optimized library☆59Updated last week
- MLP training for molecular systems☆54Updated 3 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆47Updated 9 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆23Updated last week
- ☆20Updated 3 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆61Updated last month
- Official implementation of DeepDFT model☆84Updated 2 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year