/* We're people-focused and do care about Ethics and our planet */ 

Human Resource​​s

/* We have made Crystal Structures Predictable */

Software Development

/* We push frontiers to deliver in Silico Material Design */

Contract  Research

 /* We bring genuine value to our customers by placing facts over fiction */ 



Founded in Paris by Dr. Marcus Neumann in 2002 Avant-garde Materials Simulation SARL (AMS) is privately owned and was created with funding and strong support from a major pharmaceutical company. The company’s main goal is the development of software for crystal structure prediction (GRACE initiative).

In 2007 AMS opened a subsidiary, Avant-garde Materials Simulation Deutschland GmbH, in Freiburg, Germany, where all contract research is carried out by our Team.

We have pioneered and become the world-leader of organic Crystal Structure Prediction. With our pharmaceutical industry customers and staff from all around the world, we are inventing the next generation of software tools for in silico materials design.

We rapidly deploy new technology to leading pharmaceutical companies. We put the principles of sustainable development into practice and offer an industrial working environment with an academic touch.​​

Contract Research

We translate the output of proprietary software into scientific knowledge that helps our customers derisk their solid-state form selection


“The beauty of science for me is to be the first to unravel a crystal structure from limited experimental data using nothing but a computer.”

Born in the Netherlands

PhD in solid-state chemistry.
Worked in Cambridge, Frankfurt and Copenhagen.

Senior Scientist, expert GRACE user since 2008.



“What I like about my work at AMS is developing and using business-specific scientific workflows that have a tangible near-term real-world impact. The added bonus is doing so while trying to minimize the environmental impact of large-scale computation.”

Born in India, early education and life in Tanzania.

Studied and worked in New York, Chicago, Freiburg. 
Ph.D. in Materials Science and Engineering.

Scientific software developer and application scientist since 2018; developer of the structure solution factory for integrating CSP with powder diffraction data.


“Science gives us the opportunity to solve tricky problems posed by Nature itself.”

Born in Russia.
Studied and worked in Moscow, Delaware, and Sweden. 
PhD in Inorganic Chemistry.

Application Scientist since August 2023, crystallographer.



“Science enables us to explain and predict any natural phenomenon using compact mathematical relations.”

Born in India.

Studied in Mumbai and Dublin, worked in Berkeley.
PhD in Physics.

Application Scientist since October 2023: leveraging my training in electronic-structure calculations, I want to master the challenging task of crystal structure prediction.

Software Development

We conceive, implement and validate unique scientific software to solve real-world problems


"Joining AMS was the best decision I ever made for my scientific career."

Born in Belarus.

Studied in Minsk and Bonn. 
Phd in Theoretical and Computational Chemistry.

Scientific software developer, developer of TRHu(ST)23 method and a new generation of tailor-made force fields.


„Science and coding have much in common – They’re both learning-by-doing exercises.“

Born in Germany.

Studied in Erlangen, worked in California. 
PhD in Theoretical and Computational Chemistry.

Scientific software developer working on infrastructure, parallelism, and frameworks.



"For me, the beauty of science lies in a special kind of discovery: A change of perspective will turn into new insights on known facts."

Born in Germany.

Studied in Münich and Freiburg. PhD in Theoretical and Computational Chemistry.

Scientific software developer, expert in Implicit Solvent Models.


„Science is about letting curiosity drive reason into the unknown, and enjoy the journey.“

Born in Guatemala.

Worked in El Paso, Prague and studied in Madrid, Perugia.

Scientific software developer and Marie-Sklodowska-Curie-Actions PhD grantee working on “Efficient prediction and energy ranking of channel and pocket solvates”.

Human Resources & Administration

We create and maintain an environment that supports scientific progress


“What I like in my work here is the variety of work that comes into the department each day. Solving a problem, providing a resource or improving a process.”

 Born in Colombia.

Worked as a Graphic Designer in Germany, studied in Barcelona. 
Master on Curatorial and Cultural Studies.

Human Resources and Internal Communication Assistant, 
coordinates successfully the recruitment pipeline and the on-boarding of new hires. 


We find the way forward in a complex scientific, technical, legal, commercial, financial and social space


“Scientific programming is shaping a multidimensional sculpture cursed to be never finished, but yet becoming more beautiful with every keystroke.”

Born in Germany.

Studied in Düsseldorf, Nantes and Grenoble, 
and worked in France and UK.
PhD in Physics.­

CEO, Scientific and Technical Director,
main developer of the GRACE code until 2019.


“Useful technology is not only about good Science but also about people and Ethics.”

Born in southern France, early life and education in Africa.

Worked in Valencia, studied in Paris. 
Masters in Sustainable Development Policies, in Corporate Communication. 
Now studying Occupational Psychology and Psychoanalysis.

CEO, Human Resources, Communication and Administration Director, from code to team.