IBM / trajcastLinks
TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
☆60Updated 4 months ago
Alternatives and similar repositories for trajcast
Users that are interested in trajcast are comparing it to the libraries listed below
Sorting:
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- A package for all physics based/related models☆54Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆52Updated 9 months ago
- Python program for modelling and simulating polymers.☆39Updated last month
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated this week
- A universal ML model to predict molecular dynamics trajectories with long time steps☆34Updated 2 weeks ago
- Force-field-enhanced Neural Networks optimized library☆81Updated last month
- MLP training for molecular systems☆56Updated 3 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated 2 weeks ago
- MACE-OFF23 models☆59Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆32Updated 2 weeks ago
- Robust Equilibration Detection☆26Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- Diffusion model for transition state prediction☆46Updated 2 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated last week
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- G-SchNet extension for SchNetPack☆64Updated 2 months ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- rule-based virtual polymer library generator☆48Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- Collective variables by artificial neural networks☆10Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45Updated 5 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- ☆77Updated last month
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 5 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 3 weeks ago
- byteff source code☆78Updated 11 months ago