egtai / MD_LJPLinks
An elementary MD simulation program written in python
☆24Updated 4 years ago
Alternatives and similar repositories for MD_LJP
Users that are interested in MD_LJP are comparing it to the libraries listed below
Sorting:
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 10 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆21Updated 3 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆50Updated this week
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Updated 10 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- ☆18Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆25Updated 5 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- byteff source code☆76Updated 8 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Python program for modelling and simulating polymers.☆39Updated last week
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 6 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 6 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- MACE-OFF23 models☆48Updated 9 months ago
- AIMNet-NSE model☆46Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆22Updated this week