bytedance / byteffLinks
byteff source code
☆76Updated 9 months ago
Alternatives and similar repositories for byteff
Users that are interested in byteff are comparing it to the libraries listed below
Sorting:
- ☆44Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 3 weeks ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 weeks ago
- AIMNet-NSE model☆46Updated 2 years ago
- python code for Multi-Coordinate Driving (MCD) method☆14Updated last year
- A package for all physics based/related models☆53Updated last year
- OpenMM plugin to interface with PLUMED☆72Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 11 months ago
- ☆78Updated 11 months ago
- rule-based virtual polymer library generator☆47Updated this week
- MACE-OFF23 models☆54Updated 10 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆58Updated 2 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last month
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆41Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- LoQI: Low Energy QM Informed Conformer Generation☆46Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Diffusion model for transition state prediction☆44Updated 2 years ago
- ☆154Updated last year
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated 2 weeks ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆69Updated 11 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Example scripts using the CSD Python API☆84Updated this week
- MLP training for molecular systems☆54Updated last week
- Martini 3 small molecule database☆68Updated 2 months ago